sg= C2 a= 108.742 b= 61.679 c= 71.652 alpha= 90 beta= 97.151 gamma= 90 number of used sites = 6 number of fixed sites = 0 Selection criteria for scaling and refinement: wavelength 1: ampl= f_w1 sigma= s_w1 sigma-cut= 1 anomalous diff.: sigma-cut= 0.1 rms-cut= 6 dispersive diff.: sigma-cut= 0.1 rms-cut= 6 (vs. f_w4 ) wavelength 2: ampl= f_w2 sigma= s_w2 sigma-cut= 1 anomalous diff.: sigma-cut= 0.1 rms-cut= 6 dispersive diff.: sigma-cut= 0.1 rms-cut= 6 (vs. f_w4 ) wavelength 3: ampl= f_w3 sigma= s_w3 sigma-cut= 1 anomalous diff.: sigma-cut= 0.1 rms-cut= 6 dispersive diff.: sigma-cut= 0.1 rms-cut= 6 (vs. f_w4 ) wavelength 4: ampl= f_w4 sigma= s_w4 <- reference wavelength sigma-cut= 1 anomalous diff.: sigma-cut= 0.1 rms-cut= 6 No prior phase probability distribution used No cross-validation is used Reflections in the range 500 < d < 2.4 A are phased regardless of the above criteria. ====================================================================== ==================== lack-of-closure expression: f_w1 ====================================================================== Summary of reflection usage for this LOC (#centr., #acentr., #all) LOC working set (used for scaling and refinement)=( 585 , 10624 , 11209 ) outliers (among refl. in working set)= ( 14 , 51 , 65 ) LOC phase set (all phased reflections)= ( 717 , 21151 , 21868 ) outliers (among refl. in phase set)= ( 23 , 147 , 170 ) ---------------------------------------------------------------- generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W1 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2039 0.4460 0.4768 0.4741 2 4.21 5.29 1885 0.4321 0.5492 0.5411 3 3.68 4.21 1640 0.4695 0.6232 0.6119 4 3.34 3.68 1585 0.6968 0.6888 0.6892 5 3.10 3.34 1488 0.6557 0.7643 0.7585 6 2.92 3.10 1403 0.7293 0.7980 0.7946 7 2.77 2.92 1072 0.7332 0.8341 0.8292 8 2.65 2.77 32 1.2058 0.8809 0.8874 #bin | resolution range | #refl | 1 2.65 28.30 11144 0.5430 0.6488 0.6421 ................................................................ generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W1 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2960 0.3947 0.4874 0.4800 2 4.21 5.29 3076 0.4491 0.5811 0.5742 3 3.68 4.21 3031 0.4996 0.6660 0.6581 4 3.34 3.68 3093 0.7246 0.7264 0.7263 5 3.10 3.34 3170 0.7089 0.8201 0.8165 6 2.92 3.10 3178 0.7736 0.8464 0.8445 7 2.77 2.92 2945 0.8353 0.8732 0.8722 8 2.65 2.77 245 1.2926 0.9790 0.9815 #bin | resolution range | #refl | 1 2.65 28.30 21698 0.5508 0.7101 0.7032 ---------------------------------------------------------------- ----------------------------------------------------------------- Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W1 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2039 0.0789 0.0381 0.0412 2 4.21 5.29 1885 0.0680 0.0367 0.0383 3 3.68 4.21 1640 0.0647 0.0478 0.0486 4 3.34 3.68 1585 0.0886 0.0647 0.0658 5 3.10 3.34 1488 0.1000 0.0897 0.0902 6 2.92 3.10 1403 0.1277 0.1123 0.1129 7 2.77 2.92 1072 0.2074 0.1379 0.1403 8 2.65 2.77 32 0.5819 0.1450 0.1532 #bin | resolution range | #refl | 1 2.65 28.30 11144 0.0848 0.0595 0.0609 ................................................................. Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W1 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2960 0.0789 0.0396 0.0419 2 4.21 5.29 3076 0.0730 0.0374 0.0386 3 3.68 4.21 3031 0.0716 0.0477 0.0484 4 3.34 3.68 3093 0.0816 0.0675 0.0679 5 3.10 3.34 3170 0.1060 0.0946 0.0949 6 2.92 3.10 3178 0.1294 0.1247 0.1248 7 2.77 2.92 2945 0.2353 0.1488 0.1505 8 2.65 2.77 245 0.5074 0.1593 0.1621 #bin | resolution range | #refl | 1 2.65 28.30 21698 0.0889 0.0674 0.0681 ----------------------------------------------------------------- --------------------------------------------------------------------------------------------- std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W1 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2039 16.2288 16.2288 16.2288 15.7400 6.5936 7.3024 2 4.21 5.29 1885 15.0123 15.0123 15.0123 10.8277 3.9651 4.3001 3 3.68 4.21 1640 18.0917 18.0917 18.0917 8.2643 5.6451 5.7729 4 3.34 3.68 1585 20.1049 20.1049 20.1049 8.4322 5.7297 5.8507 5 3.10 3.34 1488 20.1675 20.1675 20.1675 6.7692 4.5572 4.6523 6 2.92 3.10 1403 21.0439 21.0439 21.0439 5.3699 4.3762 4.4201 7 2.77 2.92 1072 21.2870 21.2870 21.2870 6.7674 3.6479 3.7730 8 2.65 2.77 32 24.1580 24.1580 24.1580 21.8906 5.4104 5.9254 #bin | resolution range | #refl | 1 2.65 28.30 11144 18.1348 18.5091 18.4899 10.1961 5.0385 5.3028 ............................................................................................. std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W1 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2960 16.2288 16.2288 16.2288 16.2857 6.6404 7.2106 2 4.21 5.29 3076 15.0123 15.0123 15.0123 10.2819 3.7967 4.0307 3 3.68 4.21 3031 18.0917 18.0917 18.0917 8.6473 5.0944 5.2046 4 3.34 3.68 3093 20.1049 20.1049 20.1049 7.3991 5.2344 5.2974 5 3.10 3.34 3170 20.1675 20.1675 20.1675 6.3163 3.9014 3.9639 6 2.92 3.10 3178 21.0439 21.0439 21.0439 5.0642 3.7927 3.8215 7 2.77 2.92 2945 21.2870 21.2870 21.2870 5.8326 3.3773 3.4332 8 2.65 2.77 245 24.1580 24.1580 24.1580 7.2969 3.5453 3.5912 #bin | resolution range | #refl | 1 2.65 28.30 21698 18.2767 18.9473 18.9258 9.7482 4.5152 4.6826 --------------------------------------------------------------------------------------------- --------------------------------------------------------------- phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W1 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2039 2.6988 2.9053 2.8898 2 4.21 5.29 1885 2.5142 2.6079 2.6034 3 3.68 4.21 1640 1.9225 1.9061 1.9069 4 3.34 3.68 1585 1.3885 1.5194 1.5138 5 3.10 3.34 1488 1.2134 1.3179 1.3136 6 2.92 3.10 1403 1.1877 1.1512 1.1529 7 2.77 2.92 1072 1.1263 1.0438 1.0472 8 2.65 2.77 32 0.9697 0.9581 0.9584 #bin | resolution range | #refl | 1 2.65 28.30 11144 1.8998 1.8443 1.8471 ............................................................... phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W1 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2960 2.8239 2.8377 2.8369 2 4.21 5.29 3076 2.4354 2.5664 2.5618 3 3.68 4.21 3031 2.0266 1.8430 1.8490 4 3.34 3.68 3093 1.3624 1.4579 1.4552 5 3.10 3.34 3170 1.2254 1.3173 1.3150 6 2.92 3.10 3178 1.1602 1.1316 1.1323 7 2.77 2.92 2945 1.1340 1.0128 1.0157 8 2.65 2.77 245 0.8318 0.8506 0.8504 #bin | resolution range | #refl | 1 2.65 28.30 21698 1.8917 1.6773 1.6841 --------------------------------------------------------------- --------------------------------------------------------------- figure-of-merit --------------- centrics acentrics all phasing statistics of F_W1 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2039 0.8530 0.4939 0.5218 2 4.21 5.29 1885 0.7898 0.4539 0.4703 3 3.68 4.21 1640 0.7138 0.4153 0.4298 4 3.34 3.68 1585 0.6243 0.3806 0.3915 5 3.10 3.34 1488 0.6400 0.3015 0.3161 6 2.92 3.10 1403 0.5538 0.2632 0.2760 7 2.77 2.92 1072 0.4835 0.2288 0.2390 8 2.65 2.77 32 0.5431 0.2282 0.2380 #bin | resolution range | #refl | 1 2.65 28.30 11144 0.7101 0.3775 0.3946 ............................................................... figure-of-merit --------------- centrics acentrics all phasing statistics of F_W1 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2960 0.8356 0.4746 0.4959 2 4.21 5.29 3076 0.7572 0.4305 0.4423 3 3.68 4.21 3031 0.7090 0.3879 0.3979 4 3.34 3.68 3093 0.5934 0.3439 0.3512 5 3.10 3.34 3170 0.5928 0.2778 0.2860 6 2.92 3.10 3178 0.5213 0.2301 0.2367 7 2.77 2.92 2945 0.4171 0.1973 0.2023 8 2.65 2.77 245 0.2325 0.1855 0.1861 #bin | resolution range | #refl | 1 2.65 28.30 21698 0.6702 0.3312 0.3420 --------------------------------------------------------------- Scaling from initial lack-of-closure-expression F to final F ------------------------------------------------------------ SCALEF: k= 0.992 B11= 1.948 B22= 1.483 B33= 2.226 B12= 0.000 B13= 0.765 B23= 0.000 initial coordinates for heavy atom sites of this lack-of-closure expression ----------------------------------------------------------------------------- site: (TO+1 1 1) x,y,z= ( 26.08 -0.12 17.28 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 site: (TO+1 2 2) x,y,z= ( 30.83 6.59 9.83 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 site: (TO+1 3 3) x,y,z= ( -3.34 15.46 54.26 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 site: (TO+1 4 4) x,y,z= ( 6.84 19.56 8.63 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 site: (TO+1 5 5) x,y,z= ( 23.20 16.58 5.70 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 site: (TO+1 6 6) x,y,z= ( 30.87 26.74 33.13 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 final coordinates for heavy atom sites of this lack-of-closure expression ------------------------------------------------------------------------- site: (TO+1 1 1) x,y,z= ( 26.09 -0.06 17.33 ) q= 1.00 b= 25.30 fp= -9.88 fdp= 1.59 site: (TO+1 2 2) x,y,z= ( 30.59 6.69 9.84 ) q= 1.00 b= 20.30 fp= -9.88 fdp= 1.59 site: (TO+1 3 3) x,y,z= ( -3.25 15.48 54.03 ) q= 1.00 b= 35.78 fp= -9.88 fdp= 1.59 site: (TO+1 4 4) x,y,z= ( 6.84 19.48 8.68 ) q= 1.00 b= 35.90 fp= -9.88 fdp= 1.59 site: (TO+1 5 5) x,y,z= ( 23.01 16.58 5.70 ) q= 1.00 b= 29.17 fp= -9.88 fdp= 1.59 site: (TO+1 6 6) x,y,z= ( 30.68 26.69 33.34 ) q= 1.00 b= 42.30 fp= -9.88 fdp= 1.59 ====================================================================== ==================== lack-of-closure expression: f_w1_FRIED ====================================================================== Summary of reflection usage for this LOC (#centr., #acentr., #all) LOC working set (used for scaling and refinement)=( 585 , 10624 , 11209 ) outliers (among refl. in working set)= ( 8 , 43 , 51 ) LOC phase set (all phased reflections)= ( 717 , 21115 , 21832 ) outliers (among refl. in phase set)= ( 16 , 124 , 140 ) ---------------------------------------------------------------- generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W1_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 0.4472 0.4333 0.4344 2 4.21 5.29 1885 0.4420 0.4914 0.4886 3 3.68 4.21 1643 0.4693 0.5767 0.5697 4 3.34 3.68 1585 0.6873 0.6532 0.6547 5 3.10 3.34 1489 0.6508 0.7365 0.7321 6 2.92 3.10 1405 0.7440 0.7723 0.7709 7 2.77 2.92 1077 0.7518 0.8080 0.8055 8 2.65 2.77 33 1.3325 0.8260 0.8338 #bin | resolution range | #refl | 1 2.65 28.30 11158 0.5437 0.6015 0.5981 ................................................................ generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W1_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2938 0.3996 0.4450 0.4418 2 4.21 5.29 3074 0.4525 0.5227 0.5195 3 3.68 4.21 3033 0.4996 0.6162 0.6112 4 3.34 3.68 3099 0.6769 0.6788 0.6787 5 3.10 3.34 3168 0.7035 0.7777 0.7755 6 2.92 3.10 3188 0.7880 0.8189 0.8181 7 2.77 2.92 2947 0.8582 0.8530 0.8531 8 2.65 2.77 245 1.4291 1.0442 1.0472 #bin | resolution range | #refl | 1 2.65 28.30 21692 0.5486 0.6623 0.6578 ---------------------------------------------------------------- ----------------------------------------------------------------- Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W1_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 0.0848 0.0376 0.0413 2 4.21 5.29 1885 0.0712 0.0371 0.0389 3 3.68 4.21 1643 0.0676 0.0484 0.0493 4 3.34 3.68 1585 0.0907 0.0643 0.0655 5 3.10 3.34 1489 0.0999 0.0911 0.0915 6 2.92 3.10 1405 0.1331 0.1139 0.1147 7 2.77 2.92 1077 0.2000 0.1467 0.1486 8 2.65 2.77 33 0.5627 0.1630 0.1703 #bin | resolution range | #refl | 1 2.65 28.30 11158 0.0883 0.0604 0.0619 ................................................................. Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W1_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2938 0.0827 0.0395 0.0421 2 4.21 5.29 3074 0.0783 0.0385 0.0399 3 3.68 4.21 3033 0.0740 0.0498 0.0505 4 3.34 3.68 3099 0.0837 0.0700 0.0705 5 3.10 3.34 3168 0.1033 0.0985 0.0986 6 2.92 3.10 3188 0.1314 0.1280 0.1281 7 2.77 2.92 2947 0.2223 0.1563 0.1576 8 2.65 2.77 245 0.4955 0.1616 0.1643 #bin | resolution range | #refl | 1 2.65 28.30 21692 0.0913 0.0697 0.0705 ----------------------------------------------------------------- --------------------------------------------------------------------------------------------- std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W1_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 16.8985 16.8985 16.8985 17.6574 6.7273 7.5895 2 4.21 5.29 1885 15.4306 15.4306 15.4306 11.8587 4.0217 4.4042 3 3.68 4.21 1643 18.5219 18.5219 18.5219 8.3582 5.8298 5.9529 4 3.34 3.68 1585 19.9561 19.9561 19.9561 8.6085 5.4104 5.5556 5 3.10 3.34 1489 20.2035 20.2035 20.2035 6.5055 4.6676 4.7466 6 2.92 3.10 1405 21.2948 21.2948 21.2948 5.5374 4.5155 4.5620 7 2.77 2.92 1077 21.9395 21.9395 21.9395 6.6531 4.4217 4.5108 8 2.65 2.77 33 26.2509 26.2509 26.2509 19.0345 6.3992 6.7821 #bin | resolution range | #refl | 1 2.65 28.30 11158 18.5172 18.8499 18.8327 10.9154 5.1639 5.4613 ............................................................................................. std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W1_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2938 16.8985 16.8985 16.8985 17.5387 6.6614 7.3167 2 4.21 5.29 3074 15.4306 15.4306 15.4306 11.9384 3.7885 4.0855 3 3.68 4.21 3033 18.5219 18.5219 18.5219 8.5978 5.3255 5.4270 4 3.34 3.68 3099 19.9561 19.9561 19.9561 7.8813 5.1995 5.2791 5 3.10 3.34 3168 20.2035 20.2035 20.2035 5.4687 4.0948 4.1304 6 2.92 3.10 3188 21.2948 21.2948 21.2948 4.8444 3.8027 3.8269 7 2.77 2.92 2947 21.9395 21.9395 21.9395 5.0737 3.6621 3.6942 8 2.65 2.77 245 26.2509 26.2509 26.2509 6.3448 3.8277 3.8585 #bin | resolution range | #refl | 1 2.65 28.30 21692 18.6555 19.2942 19.2735 10.1864 4.6140 4.7940 --------------------------------------------------------------------------------------------- --------------------------------------------------------------- phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W1_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 3.0914 3.3202 3.3027 2 4.21 5.29 1885 2.8557 2.9538 2.9491 3 3.68 4.21 1643 2.0940 2.1356 2.1336 4 3.34 3.68 1585 1.6086 1.7304 1.7250 5 3.10 3.34 1489 1.3509 1.4676 1.4628 6 2.92 3.10 1405 1.3612 1.2534 1.2585 7 2.77 2.92 1077 1.1745 1.1083 1.1110 8 2.65 2.77 33 0.9667 0.9372 0.9381 #bin | resolution range | #refl | 1 2.65 28.30 11158 2.1688 2.0950 2.0988 ............................................................... phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W1_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2938 3.2202 3.2459 3.2443 2 4.21 5.29 3074 2.7520 2.9067 2.9012 3 3.68 4.21 3033 2.2191 2.0639 2.0689 4 3.34 3.68 3099 1.5723 1.6597 1.6571 5 3.10 3.34 3168 1.3579 1.4663 1.4636 6 2.92 3.10 3188 1.3242 1.2320 1.2342 7 2.77 2.92 2947 1.1896 1.0719 1.0747 8 2.65 2.77 245 0.8602 0.8421 0.8423 #bin | resolution range | #refl | 1 2.65 28.30 21692 2.1494 1.8938 1.9021 --------------------------------------------------------------- --------------------------------------------------------------- figure-of-merit --------------- centrics acentrics all phasing statistics of F_W1_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 0.8622 0.5053 0.5335 2 4.21 5.29 1885 0.7955 0.4793 0.4947 3 3.68 4.21 1643 0.7220 0.4384 0.4522 4 3.34 3.68 1585 0.6368 0.4050 0.4156 5 3.10 3.34 1489 0.6455 0.3211 0.3351 6 2.92 3.10 1405 0.5435 0.2829 0.2948 7 2.77 2.92 1077 0.4752 0.2479 0.2569 8 2.65 2.77 33 0.5029 0.2883 0.2948 #bin | resolution range | #refl | 1 2.65 28.30 11158 0.7152 0.3979 0.4143 ............................................................... figure-of-merit --------------- centrics acentrics all phasing statistics of F_W1_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2938 0.8465 0.4913 0.5127 2 4.21 5.29 3074 0.7644 0.4570 0.4682 3 3.68 4.21 3033 0.7159 0.4142 0.4236 4 3.34 3.68 3099 0.6123 0.3725 0.3797 5 3.10 3.34 3168 0.6127 0.3016 0.3097 6 2.92 3.10 3188 0.5212 0.2521 0.2583 7 2.77 2.92 2947 0.4013 0.2176 0.2218 8 2.65 2.77 245 0.1977 0.1928 0.1929 #bin | resolution range | #refl | 1 2.65 28.30 21692 0.6781 0.3543 0.3647 --------------------------------------------------------------- Scaling from initial lack-of-closure-expression F to final F ------------------------------------------------------------ SCALEF: k= 0.992 B11= 2.171 B22= 1.658 B33= 2.436 B12= 0.000 B13= 0.880 B23= 0.000 initial coordinates for heavy atom sites of this lack-of-closure expression ----------------------------------------------------------------------------- site: (TO-1 1 1) x,y,z= ( 26.08 -0.12 17.28 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 site: (TO-1 2 2) x,y,z= ( 30.83 6.59 9.83 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 site: (TO-1 3 3) x,y,z= ( -3.34 15.46 54.26 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 site: (TO-1 4 4) x,y,z= ( 6.84 19.56 8.63 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 site: (TO-1 5 5) x,y,z= ( 23.20 16.58 5.70 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 site: (TO-1 6 6) x,y,z= ( 30.87 26.74 33.13 ) q= 1.00 b= 20.00 fp= -11.00 fdp= 4.00 final coordinates for heavy atom sites of this lack-of-closure expression ------------------------------------------------------------------------- site: (TO-1 1 1) x,y,z= ( 26.07 -0.09 17.33 ) q= 1.00 b= 29.56 fp= -10.76 fdp= 2.10 site: (TO-1 2 2) x,y,z= ( 30.64 6.67 9.85 ) q= 1.00 b= 23.66 fp= -10.76 fdp= 2.10 site: (TO-1 3 3) x,y,z= ( -3.27 15.49 54.04 ) q= 1.00 b= 38.93 fp= -10.76 fdp= 2.10 site: (TO-1 4 4) x,y,z= ( 6.84 19.48 8.64 ) q= 1.00 b= 37.89 fp= -10.76 fdp= 2.10 site: (TO-1 5 5) x,y,z= ( 23.02 16.58 5.73 ) q= 1.00 b= 32.35 fp= -10.76 fdp= 2.10 site: (TO-1 6 6) x,y,z= ( 30.70 26.69 33.38 ) q= 1.00 b= 46.36 fp= -10.76 fdp= 2.10 ====================================================================== ==================== lack-of-closure expression: f_w2 ====================================================================== Summary of reflection usage for this LOC (#centr., #acentr., #all) LOC working set (used for scaling and refinement)=( 585 , 10624 , 11209 ) outliers (among refl. in working set)= ( 9 , 93 , 102 ) LOC phase set (all phased reflections)= ( 752 , 21887 , 22639 ) outliers (among refl. in phase set)= ( 15 , 254 , 269 ) ---------------------------------------------------------------- generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W2 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2042 0.5475 0.6412 0.6320 2 4.21 5.29 1884 0.5558 0.6716 0.6641 3 3.68 4.21 1645 0.5967 0.7425 0.7324 4 3.34 3.68 1582 0.6269 0.7923 0.7818 5 3.10 3.34 1470 0.5934 0.7896 0.7770 6 2.92 3.10 1384 0.6763 0.8296 0.8202 7 2.77 2.92 1067 0.7964 0.8325 0.8310 8 2.65 2.77 33 0.6775 0.8143 0.8089 #bin | resolution range | #refl | 1 2.65 28.30 11107 0.6099 0.7561 0.7463 ................................................................ generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W2 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3145 0.5084 0.6547 0.6422 2 4.21 5.29 3234 0.5540 0.7025 0.6946 3 3.68 4.21 3255 0.6215 0.7785 0.7715 4 3.34 3.68 3254 0.6871 0.8167 0.8118 5 3.10 3.34 3235 0.6528 0.8452 0.8379 6 2.92 3.10 3216 0.7121 0.8845 0.8787 7 2.77 2.92 2927 0.8423 0.9087 0.9071 8 2.65 2.77 104 0.6775 1.0627 1.0554 #bin | resolution range | #refl | 1 2.65 28.30 22370 0.6273 0.8113 0.8032 ---------------------------------------------------------------- ----------------------------------------------------------------- Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W2 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2042 0.0571 0.0343 0.0361 2 4.21 5.29 1884 0.0550 0.0344 0.0355 3 3.68 4.21 1645 0.0623 0.0402 0.0413 4 3.34 3.68 1582 0.0744 0.0546 0.0555 5 3.10 3.34 1470 0.0987 0.0769 0.0779 6 2.92 3.10 1384 0.1287 0.0986 0.0999 7 2.77 2.92 1067 0.1699 0.1317 0.1330 8 2.65 2.77 33 0.1884 0.1286 0.1297 #bin | resolution range | #refl | 1 2.65 28.30 11107 0.0710 0.0526 0.0536 ................................................................. Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W2 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3145 0.0588 0.0353 0.0367 2 4.21 5.29 3234 0.0618 0.0346 0.0355 3 3.68 4.21 3255 0.0669 0.0413 0.0421 4 3.34 3.68 3254 0.0737 0.0580 0.0585 5 3.10 3.34 3235 0.1060 0.0802 0.0809 6 2.92 3.10 3216 0.1329 0.1067 0.1074 7 2.77 2.92 2927 0.2027 0.1332 0.1345 8 2.65 2.77 104 0.1884 0.1410 0.1414 #bin | resolution range | #refl | 1 2.65 28.30 22370 0.0761 0.0581 0.0587 ----------------------------------------------------------------- --------------------------------------------------------------------------------------------- std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W2 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2042 13.3242 13.3242 13.3242 10.1135 4.8232 5.2404 2 4.21 5.29 1884 13.4006 13.4006 13.4006 8.3521 3.5075 3.7466 3 3.68 4.21 1645 14.7555 14.7555 14.7555 6.8681 3.8809 4.0316 4 3.34 3.68 1582 16.4588 16.4588 16.4588 5.5538 4.0733 4.1407 5 3.10 3.34 1470 17.9191 17.9191 17.9191 5.7480 3.8403 3.9207 6 2.92 3.10 1384 18.8456 18.8456 18.8456 3.8023 3.8380 3.8363 7 2.77 2.92 1067 20.1505 20.1505 20.1505 2.5001 3.8142 3.7637 8 2.65 2.77 33 22.7352 22.7352 22.7352 0.0000 6.8558 6.6481 #bin | resolution range | #refl | 1 2.65 28.30 11107 15.5354 15.9996 15.9755 7.0718 4.0050 4.1641 ............................................................................................. std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W2 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3145 13.3242 13.3242 13.3242 10.3288 4.7653 5.0996 2 4.21 5.29 3234 13.4006 13.4006 13.4006 8.1765 3.2641 3.4479 3 3.68 4.21 3255 14.7555 14.7555 14.7555 6.2823 3.5929 3.6797 4 3.34 3.68 3254 16.4588 16.4588 16.4588 5.0131 3.6584 3.6988 5 3.10 3.34 3235 17.9191 17.9191 17.9191 4.7880 3.0994 3.1427 6 2.92 3.10 3216 18.8456 18.8456 18.8456 3.1898 2.9311 2.9373 7 2.77 2.92 2927 20.1505 20.1505 20.1505 2.2566 2.8767 2.8633 8 2.65 2.77 104 22.7352 22.7352 22.7352 0.0000 3.4416 3.4085 #bin | resolution range | #refl | 1 2.65 28.30 22370 15.6514 16.4200 16.3947 6.6157 3.4519 3.5561 --------------------------------------------------------------------------------------------- --------------------------------------------------------------- phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W2 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2042 1.7427 1.8840 1.8732 2 4.21 5.29 1884 1.7027 1.7303 1.7289 3 3.68 4.21 1645 1.5545 1.5024 1.5051 4 3.34 3.68 1582 1.1840 1.2846 1.2802 5 3.10 3.34 1470 1.0093 1.0987 1.0951 6 2.92 3.10 1384 1.1041 1.0136 1.0179 7 2.77 2.92 1067 1.0068 0.9113 0.9151 8 2.65 2.77 33 0.8583 0.8491 0.8494 #bin | resolution range | #refl | 1 2.65 28.30 11107 1.3801 1.3430 1.3448 ............................................................... phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W2 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3145 1.8417 1.8397 1.8398 2 4.21 5.29 3234 1.6460 1.7068 1.7045 3 3.68 4.21 3255 1.6073 1.4514 1.4567 4 3.34 3.68 3254 1.1478 1.2286 1.2263 5 3.10 3.34 3235 1.0111 1.1020 1.0997 6 2.92 3.10 3216 1.0518 0.9954 0.9968 7 2.77 2.92 2927 0.9755 0.8889 0.8909 8 2.65 2.77 104 0.8583 0.8201 0.8205 #bin | resolution range | #refl | 1 2.65 28.30 22370 1.3739 1.2569 1.2606 --------------------------------------------------------------- --------------------------------------------------------------- figure-of-merit --------------- centrics acentrics all phasing statistics of F_W2 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2042 0.7811 0.4049 0.4346 2 4.21 5.29 1884 0.7023 0.3739 0.3901 3 3.68 4.21 1645 0.6435 0.3332 0.3489 4 3.34 3.68 1582 0.5994 0.3060 0.3193 5 3.10 3.34 1470 0.5755 0.2664 0.2794 6 2.92 3.10 1384 0.5617 0.2273 0.2425 7 2.77 2.92 1067 0.5145 0.2184 0.2298 8 2.65 2.77 33 0.6734 0.2380 0.2512 #bin | resolution range | #refl | 1 2.65 28.30 11107 0.6605 0.3153 0.3332 ............................................................... figure-of-merit --------------- centrics acentrics all phasing statistics of F_W2 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3145 0.7673 0.3769 0.4003 2 4.21 5.29 3234 0.6706 0.3446 0.3568 3 3.68 4.21 3255 0.6293 0.3021 0.3126 4 3.34 3.68 3254 0.5417 0.2718 0.2799 5 3.10 3.34 3235 0.5034 0.2374 0.2442 6 2.92 3.10 3216 0.5032 0.1949 0.2024 7 2.77 2.92 2927 0.4268 0.1828 0.1881 8 2.65 2.77 104 0.6734 0.1611 0.1661 #bin | resolution range | #refl | 1 2.65 28.30 22370 0.6151 0.2726 0.2839 --------------------------------------------------------------- Scaling from initial lack-of-closure-expression F to final F ------------------------------------------------------------ SCALEF: k= 0.994 B11= 1.325 B22= 0.984 B33= 1.479 B12= 0.000 B13= 0.654 B23= 0.000 initial coordinates for heavy atom sites of this lack-of-closure expression ----------------------------------------------------------------------------- site: (TO+2 1 1) x,y,z= ( 26.08 -0.12 17.28 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 site: (TO+2 2 2) x,y,z= ( 30.83 6.59 9.83 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 site: (TO+2 3 3) x,y,z= ( -3.34 15.46 54.26 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 site: (TO+2 4 4) x,y,z= ( 6.84 19.56 8.63 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 site: (TO+2 5 5) x,y,z= ( 23.20 16.58 5.70 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 site: (TO+2 6 6) x,y,z= ( 30.87 26.74 33.13 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 final coordinates for heavy atom sites of this lack-of-closure expression ------------------------------------------------------------------------- site: (TO+2 1 1) x,y,z= ( 26.10 -0.06 17.29 ) q= 1.00 b= 7.01 fp= -5.83 fdp= 1.86 site: (TO+2 2 2) x,y,z= ( 30.64 6.69 9.86 ) q= 1.00 b= 3.62 fp= -5.83 fdp= 1.86 site: (TO+2 3 3) x,y,z= ( -3.25 15.45 54.08 ) q= 1.00 b= 17.71 fp= -5.83 fdp= 1.86 site: (TO+2 4 4) x,y,z= ( 6.85 19.55 8.62 ) q= 1.00 b= 20.37 fp= -5.83 fdp= 1.86 site: (TO+2 5 5) x,y,z= ( 22.97 16.58 5.70 ) q= 1.00 b= 11.56 fp= -5.83 fdp= 1.86 site: (TO+2 6 6) x,y,z= ( 30.73 26.72 33.32 ) q= 1.00 b= 24.45 fp= -5.83 fdp= 1.86 ====================================================================== ==================== lack-of-closure expression: f_w2_FRIED ====================================================================== Summary of reflection usage for this LOC (#centr., #acentr., #all) LOC working set (used for scaling and refinement)=( 585 , 10624 , 11209 ) outliers (among refl. in working set)= ( 5 , 50 , 55 ) LOC phase set (all phased reflections)= ( 752 , 21851 , 22603 ) outliers (among refl. in phase set)= ( 12 , 147 , 159 ) ---------------------------------------------------------------- generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W2_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 0.6503 0.5380 0.5449 2 4.21 5.29 1883 0.5855 0.5656 0.5666 3 3.68 4.21 1648 0.6374 0.6482 0.6476 4 3.34 3.68 1590 0.6489 0.7231 0.7192 5 3.10 3.34 1487 0.6027 0.7664 0.7567 6 2.92 3.10 1403 0.6965 0.7995 0.7939 7 2.77 2.92 1070 0.7502 0.8320 0.8282 8 2.65 2.77 32 0.6372 0.8012 0.7940 #bin | resolution range | #refl | 1 2.65 28.30 11154 0.6466 0.6724 0.6710 ................................................................ generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W2_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3115 0.6086 0.5608 0.5634 2 4.21 5.29 3230 0.5889 0.6032 0.6026 3 3.68 4.21 3260 0.6638 0.6889 0.6880 4 3.34 3.68 3261 0.7103 0.7496 0.7484 5 3.10 3.34 3264 0.6635 0.7858 0.7818 6 2.92 3.10 3253 0.7330 0.8266 0.8239 7 2.77 2.92 2960 0.8027 0.8577 0.8564 8 2.65 2.77 101 0.6372 0.9196 0.9147 #bin | resolution range | #refl | 1 2.65 28.30 22444 0.6644 0.7221 0.7200 ---------------------------------------------------------------- ----------------------------------------------------------------- Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W2_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 0.0665 0.0409 0.0429 2 4.21 5.29 1883 0.0607 0.0370 0.0382 3 3.68 4.21 1648 0.0655 0.0426 0.0438 4 3.34 3.68 1590 0.0738 0.0558 0.0566 5 3.10 3.34 1487 0.1030 0.0788 0.0799 6 2.92 3.10 1403 0.1260 0.1041 0.1050 7 2.77 2.92 1070 0.1895 0.1310 0.1330 8 2.65 2.77 32 0.2369 0.1201 0.1223 #bin | resolution range | #refl | 1 2.65 28.30 11154 0.0766 0.0559 0.0571 ................................................................. Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W2_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3115 0.0667 0.0414 0.0429 2 4.21 5.29 3230 0.0670 0.0370 0.0381 3 3.68 4.21 3260 0.0685 0.0438 0.0446 4 3.34 3.68 3261 0.0714 0.0601 0.0604 5 3.10 3.34 3264 0.1071 0.0851 0.0857 6 2.92 3.10 3253 0.1292 0.1138 0.1142 7 2.77 2.92 2960 0.2073 0.1375 0.1388 8 2.65 2.77 101 0.2369 0.1364 0.1371 #bin | resolution range | #refl | 1 2.65 28.30 22444 0.0798 0.0622 0.0628 ----------------------------------------------------------------- --------------------------------------------------------------------------------------------- std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W2_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 16.1804 16.1804 16.1804 13.1155 7.1411 7.6182 2 4.21 5.29 1883 14.7193 14.7193 14.7193 10.0279 4.3367 4.6208 3 3.68 4.21 1648 15.7948 15.7948 15.7948 7.5768 4.5385 4.6916 4 3.34 3.68 1590 17.1771 17.1771 17.1771 5.7781 4.4592 4.5189 5 3.10 3.34 1487 18.3340 18.3340 18.3340 6.3640 4.0856 4.1806 6 2.92 3.10 1403 19.4636 19.4636 19.4636 3.8126 4.1959 4.1786 7 2.77 2.92 1070 19.9726 19.9726 19.9726 3.5173 3.7555 3.7462 8 2.65 2.77 32 21.4404 21.4404 21.4404 0.0000 5.0466 4.8889 #bin | resolution range | #refl | 1 2.65 28.30 11154 16.8827 17.1096 17.0978 8.4618 4.7761 4.9678 ............................................................................................. std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W2_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3115 16.1804 16.1804 16.1804 12.8469 6.6714 7.0480 2 4.21 5.29 3230 14.7193 14.7193 14.7193 9.5360 3.8698 4.0838 3 3.68 4.21 3260 15.7948 15.7948 15.7948 6.9103 4.1260 4.2157 4 3.34 3.68 3261 17.1771 17.1771 17.1771 4.9562 4.1413 4.1655 5 3.10 3.34 3264 18.3340 18.3340 18.3340 4.9763 3.6547 3.6883 6 2.92 3.10 3253 19.4636 19.4636 19.4636 3.3707 3.5594 3.5549 7 2.77 2.92 2960 19.9726 19.9726 19.9726 2.9100 3.2956 3.2873 8 2.65 2.77 101 21.4404 21.4404 21.4404 0.0000 3.2803 3.2478 #bin | resolution range | #refl | 1 2.65 28.30 22444 16.9382 17.3866 17.3718 7.6660 4.1679 4.2833 --------------------------------------------------------------------------------------------- --------------------------------------------------------------- phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W2_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 2.2284 2.3957 2.3827 2 4.21 5.29 1883 2.1884 2.2138 2.2126 3 3.68 4.21 1648 1.9002 1.8374 1.8406 4 3.34 3.68 1590 1.4152 1.5127 1.5084 5 3.10 3.34 1487 1.1376 1.2406 1.2364 6 2.92 3.10 1403 1.1822 1.0731 1.0782 7 2.77 2.92 1070 1.0339 0.9679 0.9705 8 2.65 2.77 32 0.9738 0.9180 0.9198 #bin | resolution range | #refl | 1 2.65 28.30 11154 1.7401 1.6755 1.6788 ............................................................... phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W2_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3115 2.3249 2.3428 2.3418 2 4.21 5.29 3230 2.1042 2.1825 2.1796 3 3.68 4.21 3260 1.9608 1.7710 1.7775 4 3.34 3.68 3261 1.3594 1.4464 1.4439 5 3.10 3.34 3264 1.1365 1.2442 1.2416 6 2.92 3.10 3253 1.1263 1.0547 1.0565 7 2.77 2.92 2960 1.0113 0.9396 0.9412 8 2.65 2.77 101 0.9738 0.8796 0.8806 #bin | resolution range | #refl | 1 2.65 28.30 22444 1.7271 1.5473 1.5533 --------------------------------------------------------------- --------------------------------------------------------------- figure-of-merit --------------- centrics acentrics all phasing statistics of F_W2_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 0.7810 0.4612 0.4867 2 4.21 5.29 1883 0.7121 0.4351 0.4489 3 3.68 4.21 1648 0.6467 0.3967 0.4093 4 3.34 3.68 1590 0.6183 0.3517 0.3637 5 3.10 3.34 1487 0.5550 0.2892 0.3003 6 2.92 3.10 1403 0.5369 0.2481 0.2611 7 2.77 2.92 1070 0.4549 0.2215 0.2307 8 2.65 2.77 32 0.6377 0.2574 0.2693 #bin | resolution range | #refl | 1 2.65 28.30 11154 0.6559 0.3574 0.3729 ............................................................... figure-of-merit --------------- centrics acentrics all phasing statistics of F_W2_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3115 0.7687 0.4376 0.4578 2 4.21 5.29 3230 0.6856 0.4084 0.4189 3 3.68 4.21 3260 0.6389 0.3646 0.3734 4 3.34 3.68 3261 0.5597 0.3201 0.3273 5 3.10 3.34 3264 0.4875 0.2684 0.2740 6 2.92 3.10 3253 0.4860 0.2192 0.2256 7 2.77 2.92 2960 0.3923 0.1965 0.2007 8 2.65 2.77 101 0.6377 0.2062 0.2104 #bin | resolution range | #refl | 1 2.65 28.30 22444 0.6151 0.3157 0.3256 --------------------------------------------------------------- Scaling from initial lack-of-closure-expression F to final F ------------------------------------------------------------ SCALEF: k= 0.993 B11= 1.411 B22= 1.135 B33= 1.578 B12= 0.000 B13= 0.725 B23= 0.000 initial coordinates for heavy atom sites of this lack-of-closure expression ----------------------------------------------------------------------------- site: (TO-2 1 1) x,y,z= ( 26.08 -0.12 17.28 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 site: (TO-2 2 2) x,y,z= ( 30.83 6.59 9.83 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 site: (TO-2 3 3) x,y,z= ( -3.34 15.46 54.26 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 site: (TO-2 4 4) x,y,z= ( 6.84 19.56 8.63 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 site: (TO-2 5 5) x,y,z= ( 23.20 16.58 5.70 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 site: (TO-2 6 6) x,y,z= ( 30.87 26.74 33.13 ) q= 1.00 b= 20.00 fp= -10.00 fdp= 6.00 final coordinates for heavy atom sites of this lack-of-closure expression ------------------------------------------------------------------------- site: (TO-2 1 1) x,y,z= ( 26.05 -0.08 17.26 ) q= 1.00 b= 23.35 fp= -7.26 fdp= 1.97 site: (TO-2 2 2) x,y,z= ( 30.67 6.68 9.87 ) q= 1.00 b= 18.67 fp= -7.26 fdp= 1.97 site: (TO-2 3 3) x,y,z= ( -3.29 15.48 54.06 ) q= 1.00 b= 32.86 fp= -7.26 fdp= 1.97 site: (TO-2 4 4) x,y,z= ( 6.90 19.53 8.60 ) q= 1.00 b= 30.36 fp= -7.26 fdp= 1.97 site: (TO-2 5 5) x,y,z= ( 23.03 16.58 5.71 ) q= 1.00 b= 27.88 fp= -7.26 fdp= 1.97 site: (TO-2 6 6) x,y,z= ( 30.73 26.68 33.35 ) q= 1.00 b= 42.74 fp= -7.26 fdp= 1.97 ====================================================================== ==================== lack-of-closure expression: f_w3 ====================================================================== Summary of reflection usage for this LOC (#centr., #acentr., #all) LOC working set (used for scaling and refinement)=( 585 , 10624 , 11209 ) outliers (among refl. in working set)= ( 12 , 80 , 92 ) LOC phase set (all phased reflections)= ( 760 , 22131 , 22891 ) outliers (among refl. in phase set)= ( 22 , 232 , 254 ) ---------------------------------------------------------------- generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W3 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 0.5325 0.5865 0.5816 2 4.21 5.29 1882 0.5173 0.6422 0.6339 3 3.68 4.21 1645 0.5155 0.6835 0.6712 4 3.34 3.68 1586 0.6034 0.7351 0.7271 5 3.10 3.34 1478 0.6583 0.7888 0.7817 6 2.92 3.10 1390 0.6327 0.8383 0.8241 7 2.77 2.92 1063 0.7610 0.8510 0.8469 8 2.65 2.77 32 0.6879 0.8062 0.8015 #bin | resolution range | #refl | 1 2.65 28.30 11117 0.5821 0.7216 0.7122 ................................................................ generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W3 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3136 0.4809 0.5975 0.5880 2 4.21 5.29 3236 0.5356 0.6782 0.6708 3 3.68 4.21 3233 0.5473 0.7172 0.7094 4 3.34 3.68 3243 0.6540 0.7745 0.7699 5 3.10 3.34 3253 0.6860 0.8400 0.8346 6 2.92 3.10 3248 0.6722 0.8806 0.8730 7 2.77 2.92 3025 0.8295 0.9214 0.9190 8 2.65 2.77 263 0.8073 0.9940 0.9892 #bin | resolution range | #refl | 1 2.65 28.30 22637 0.5977 0.7806 0.7724 ---------------------------------------------------------------- ----------------------------------------------------------------- Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W3 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 0.0643 0.0373 0.0394 2 4.21 5.29 1882 0.0612 0.0363 0.0376 3 3.68 4.21 1645 0.0517 0.0413 0.0419 4 3.34 3.68 1586 0.0757 0.0541 0.0551 5 3.10 3.34 1478 0.0955 0.0768 0.0777 6 2.92 3.10 1390 0.1421 0.1012 0.1030 7 2.77 2.92 1063 0.1772 0.1360 0.1374 8 2.65 2.77 32 0.1834 0.1405 0.1413 #bin | resolution range | #refl | 1 2.65 28.30 11117 0.0739 0.0543 0.0553 ................................................................. Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W3 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3136 0.0642 0.0387 0.0402 2 4.21 5.29 3236 0.0654 0.0357 0.0367 3 3.68 4.21 3233 0.0614 0.0416 0.0422 4 3.34 3.68 3243 0.0755 0.0574 0.0579 5 3.10 3.34 3253 0.1095 0.0842 0.0849 6 2.92 3.10 3248 0.1403 0.1124 0.1131 7 2.77 2.92 3025 0.2056 0.1400 0.1412 8 2.65 2.77 263 0.3192 0.1704 0.1723 #bin | resolution range | #refl | 1 2.65 28.30 22637 0.0796 0.0610 0.0616 ----------------------------------------------------------------- --------------------------------------------------------------------------------------------- std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W3 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 14.9795 14.9795 14.9795 11.3574 5.8144 6.2517 2 4.21 5.29 1882 14.6724 14.6724 14.6724 9.1175 3.9984 4.2487 3 3.68 4.21 1645 15.8387 15.8387 15.8387 4.8746 4.1387 4.1745 4 3.34 3.68 1586 17.3294 17.3294 17.3294 4.9114 3.8892 3.9356 5 3.10 3.34 1478 18.7994 18.7994 18.7994 2.8556 3.7959 3.7564 6 2.92 3.10 1390 19.7007 19.7007 19.7007 3.0278 3.8145 3.7783 7 2.77 2.92 1063 21.1021 21.1021 21.1021 3.4596 4.1245 4.0988 8 2.65 2.77 32 24.2196 24.2196 24.2196 0.0000 5.3825 5.2143 #bin | resolution range | #refl | 1 2.65 28.30 11117 16.7403 17.1196 17.1001 6.8475 4.2933 4.4250 ............................................................................................. std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W3 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3136 14.9795 14.9795 14.9795 11.5140 5.8749 6.2129 2 4.21 5.29 3236 14.6724 14.6724 14.6724 8.6147 3.6534 3.8344 3 3.68 4.21 3233 15.8387 15.8387 15.8387 5.9171 3.8491 3.9131 4 3.34 3.68 3243 17.3294 17.3294 17.3294 4.6638 3.5100 3.5446 5 3.10 3.34 3253 18.7994 18.7994 18.7994 2.6879 3.2968 3.2810 6 2.92 3.10 3248 19.7007 19.7007 19.7007 2.9479 3.1900 3.1841 7 2.77 2.92 3025 21.1021 21.1021 21.1021 2.2419 3.2159 3.1943 8 2.65 2.77 263 24.2196 24.2196 24.2196 0.6180 3.7461 3.6866 #bin | resolution range | #refl | 1 2.65 28.30 22637 16.9143 17.5681 17.5468 6.5545 3.7832 3.8735 --------------------------------------------------------------------------------------------- --------------------------------------------------------------- phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W3 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 1.9906 2.1423 2.1307 2 4.21 5.29 1882 1.8920 1.9244 1.9228 3 3.68 4.21 1645 1.7031 1.6394 1.6426 4 3.34 3.68 1586 1.2672 1.3832 1.3781 5 3.10 3.34 1478 1.0610 1.1489 1.1453 6 2.92 3.10 1390 1.1228 1.0360 1.0402 7 2.77 2.92 1063 0.9967 0.9112 0.9146 8 2.65 2.77 32 0.9075 0.8436 0.8457 #bin | resolution range | #refl | 1 2.65 28.30 11117 1.5290 1.4808 1.4833 ............................................................... phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W3 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3136 2.1012 2.0902 2.0908 2 4.21 5.29 3236 1.8269 1.8953 1.8929 3 3.68 4.21 3233 1.7691 1.5844 1.5904 4 3.34 3.68 3243 1.2368 1.3241 1.3216 5 3.10 3.34 3253 1.0567 1.1530 1.1506 6 2.92 3.10 3248 1.0721 1.0148 1.0162 7 2.77 2.92 3025 1.0208 0.8856 0.8888 8 2.65 2.77 263 0.7642 0.7563 0.7564 #bin | resolution range | #refl | 1 2.65 28.30 22637 1.5181 1.3641 1.3690 --------------------------------------------------------------- --------------------------------------------------------------- figure-of-merit --------------- centrics acentrics all phasing statistics of F_W3 (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2041 0.7998 0.4374 0.4660 2 4.21 5.29 1882 0.7335 0.4029 0.4191 3 3.68 4.21 1645 0.6342 0.3629 0.3761 4 3.34 3.68 1586 0.6147 0.3355 0.3482 5 3.10 3.34 1478 0.5484 0.2720 0.2836 6 2.92 3.10 1390 0.5459 0.2288 0.2434 7 2.77 2.92 1063 0.4765 0.2105 0.2207 8 2.65 2.77 32 0.7467 0.2450 0.2607 #bin | resolution range | #refl | 1 2.65 28.30 11117 0.6640 0.3348 0.3518 ............................................................... figure-of-merit --------------- centrics acentrics all phasing statistics of F_W3 (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3136 0.7773 0.4143 0.4361 2 4.21 5.29 3236 0.7029 0.3775 0.3893 3 3.68 4.21 3233 0.6273 0.3339 0.3430 4 3.34 3.68 3243 0.5456 0.2959 0.3034 5 3.10 3.34 3253 0.4996 0.2399 0.2466 6 2.92 3.10 3248 0.5023 0.1947 0.2022 7 2.77 2.92 3025 0.3981 0.1750 0.1800 8 2.65 2.77 263 0.3818 0.1495 0.1539 #bin | resolution range | #refl | 1 2.65 28.30 22637 0.6165 0.2881 0.2988 --------------------------------------------------------------- Scaling from initial lack-of-closure-expression F to final F ------------------------------------------------------------ SCALEF: k= 0.991 B11= 1.165 B22= 0.890 B33= 1.305 B12= 0.000 B13= 0.495 B23= 0.000 initial coordinates for heavy atom sites of this lack-of-closure expression ----------------------------------------------------------------------------- site: (TO+3 1 1) x,y,z= ( 26.08 -0.12 17.28 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 site: (TO+3 2 2) x,y,z= ( 30.83 6.59 9.83 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 site: (TO+3 3 3) x,y,z= ( -3.34 15.46 54.26 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 site: (TO+3 4 4) x,y,z= ( 6.84 19.56 8.63 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 site: (TO+3 5 5) x,y,z= ( 23.20 16.58 5.70 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 site: (TO+3 6 6) x,y,z= ( 30.87 26.74 33.13 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 final coordinates for heavy atom sites of this lack-of-closure expression ------------------------------------------------------------------------- site: (TO+3 1 1) x,y,z= ( 26.09 -0.05 17.31 ) q= 1.00 b= 15.23 fp= -7.03 fdp= 2.56 site: (TO+3 2 2) x,y,z= ( 30.62 6.68 9.85 ) q= 1.00 b= 11.25 fp= -7.03 fdp= 2.56 site: (TO+3 3 3) x,y,z= ( -3.24 15.47 54.05 ) q= 1.00 b= 28.23 fp= -7.03 fdp= 2.56 site: (TO+3 4 4) x,y,z= ( 6.85 19.49 8.65 ) q= 1.00 b= 26.42 fp= -7.03 fdp= 2.56 site: (TO+3 5 5) x,y,z= ( 23.02 16.60 5.67 ) q= 1.00 b= 18.95 fp= -7.03 fdp= 2.56 site: (TO+3 6 6) x,y,z= ( 30.73 26.73 33.31 ) q= 1.00 b= 33.51 fp= -7.03 fdp= 2.56 ====================================================================== ==================== lack-of-closure expression: f_w3_FRIED ====================================================================== Summary of reflection usage for this LOC (#centr., #acentr., #all) LOC working set (used for scaling and refinement)=( 585 , 10624 , 11209 ) outliers (among refl. in working set)= ( 5 , 61 , 66 ) LOC phase set (all phased reflections)= ( 760 , 22097 , 22857 ) outliers (among refl. in phase set)= ( 14 , 160 , 174 ) ---------------------------------------------------------------- generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W3_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2040 0.6036 0.4840 0.4910 2 4.21 5.29 1883 0.5531 0.5325 0.5335 3 3.68 4.21 1646 0.5334 0.5946 0.5911 4 3.34 3.68 1587 0.6215 0.6708 0.6683 5 3.10 3.34 1485 0.6194 0.7550 0.7473 6 2.92 3.10 1399 0.6494 0.7943 0.7855 7 2.77 2.92 1071 0.7243 0.8280 0.8230 8 2.65 2.77 32 0.5800 0.7736 0.7644 #bin | resolution range | #refl | 1 2.65 28.30 11143 0.6050 0.6300 0.6286 ................................................................ generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W3_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3107 0.5498 0.5038 0.5062 2 4.21 5.29 3236 0.5742 0.5700 0.5702 3 3.68 4.21 3240 0.5495 0.6246 0.6218 4 3.34 3.68 3259 0.6732 0.6873 0.6869 5 3.10 3.34 3263 0.6541 0.7854 0.7809 6 2.92 3.10 3266 0.6902 0.8210 0.8169 7 2.77 2.92 3052 0.8002 0.8608 0.8593 8 2.65 2.77 260 0.6779 0.8517 0.8470 #bin | resolution range | #refl | 1 2.65 28.30 22683 0.6185 0.6830 0.6806 ---------------------------------------------------------------- ----------------------------------------------------------------- Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W3_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2040 0.0753 0.0418 0.0444 2 4.21 5.29 1883 0.0679 0.0393 0.0407 3 3.68 4.21 1646 0.0565 0.0436 0.0442 4 3.34 3.68 1587 0.0753 0.0578 0.0586 5 3.10 3.34 1485 0.1060 0.0840 0.0850 6 2.92 3.10 1399 0.1381 0.1079 0.1092 7 2.77 2.92 1071 0.1880 0.1400 0.1417 8 2.65 2.77 32 0.2259 0.1261 0.1279 #bin | resolution range | #refl | 1 2.65 28.30 11143 0.0808 0.0583 0.0596 ................................................................. Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W3_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3107 0.0726 0.0431 0.0449 2 4.21 5.29 3236 0.0719 0.0398 0.0409 3 3.68 4.21 3240 0.0651 0.0450 0.0457 4 3.34 3.68 3259 0.0732 0.0634 0.0637 5 3.10 3.34 3263 0.1156 0.0905 0.0912 6 2.92 3.10 3266 0.1333 0.1221 0.1224 7 2.77 2.92 3052 0.2034 0.1490 0.1500 8 2.65 2.77 260 0.3055 0.1520 0.1540 #bin | resolution range | #refl | 1 2.65 28.30 22683 0.0840 0.0664 0.0670 ----------------------------------------------------------------- --------------------------------------------------------------------------------------------- std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W3_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2040 17.2147 17.2147 17.2147 14.4299 7.6963 8.2311 2 4.21 5.29 1883 16.0668 16.0668 16.0668 11.5023 4.8834 5.2103 3 3.68 4.21 1646 16.7025 16.7025 16.7025 5.8235 4.7134 4.7687 4 3.34 3.68 1587 18.0153 18.0153 18.0153 5.1388 4.4008 4.4343 5 3.10 3.34 1485 19.3543 19.3543 19.3543 4.2839 4.2711 4.2717 6 2.92 3.10 1399 20.2993 20.2993 20.2993 2.6115 4.3049 4.2275 7 2.77 2.92 1071 21.2718 21.2718 21.2718 4.0274 4.5833 4.5615 8 2.65 2.77 32 20.5272 20.5272 20.5272 0.0000 4.0187 3.8931 #bin | resolution range | #refl | 1 2.65 28.30 11143 17.9336 18.1418 18.1310 8.3885 5.1019 5.2730 ............................................................................................. std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W3_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3107 17.2147 17.2147 17.2147 13.9462 7.4564 7.8512 2 4.21 5.29 3236 16.0668 16.0668 16.0668 10.7041 4.4440 4.6742 3 3.68 4.21 3240 16.7025 16.7025 16.7025 7.0414 4.3747 4.4595 4 3.34 3.68 3259 18.0153 18.0153 18.0153 4.7034 4.2673 4.2803 5 3.10 3.34 3263 19.3543 19.3543 19.3543 3.6347 3.7141 3.7120 6 2.92 3.10 3266 20.2993 20.2993 20.2993 2.6294 3.7032 3.6772 7 2.77 2.92 3052 21.2718 21.2718 21.2718 2.7564 3.8561 3.8316 8 2.65 2.77 260 20.5272 20.5272 20.5272 1.5210 3.2094 3.1769 #bin | resolution range | #refl | 1 2.65 28.30 22683 18.0303 18.4421 18.4286 7.7835 4.5017 4.6096 --------------------------------------------------------------------------------------------- --------------------------------------------------------------- phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W3_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2040 2.6195 2.7973 2.7836 2 4.21 5.29 1883 2.3655 2.4521 2.4479 3 3.68 4.21 1646 2.1367 2.0590 2.0629 4 3.34 3.68 1587 1.5548 1.6772 1.6718 5 3.10 3.34 1485 1.2377 1.3456 1.3411 6 2.92 3.10 1399 1.2722 1.1597 1.1650 7 2.77 2.92 1071 1.0721 1.0095 1.0120 8 2.65 2.77 32 1.2182 1.0761 1.0808 #bin | resolution range | #refl | 1 2.65 28.30 11143 1.9657 1.8922 1.8960 ............................................................... phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W3_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3107 2.7347 2.7305 2.7307 2 4.21 5.29 3236 2.2832 2.4143 2.4096 3 3.68 4.21 3240 2.2131 1.9846 1.9923 4 3.34 3.68 3259 1.5055 1.6014 1.5986 5 3.10 3.34 3263 1.2261 1.3482 1.3451 6 2.92 3.10 3266 1.2149 1.1382 1.1401 7 2.77 2.92 3052 1.1097 0.9791 0.9822 8 2.65 2.77 260 1.0394 0.9680 0.9694 #bin | resolution range | #refl | 1 2.65 28.30 22683 1.9476 1.7274 1.7348 --------------------------------------------------------------- --------------------------------------------------------------- figure-of-merit --------------- centrics acentrics all phasing statistics of F_W3_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2040 0.8074 0.4844 0.5100 2 4.21 5.29 1883 0.7369 0.4621 0.4756 3 3.68 4.21 1646 0.6622 0.4248 0.4366 4 3.34 3.68 1587 0.6170 0.3795 0.3902 5 3.10 3.34 1485 0.5584 0.3051 0.3160 6 2.92 3.10 1399 0.5325 0.2608 0.2732 7 2.77 2.92 1071 0.4421 0.2246 0.2331 8 2.65 2.77 32 0.7513 0.2494 0.2650 #bin | resolution range | #refl | 1 2.65 28.30 11143 0.6676 0.3784 0.3934 ............................................................... figure-of-merit --------------- centrics acentrics all phasing statistics of F_W3_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3107 0.7865 0.4636 0.4832 2 4.21 5.29 3236 0.7126 0.4361 0.4463 3 3.68 4.21 3240 0.6624 0.3963 0.4048 4 3.34 3.68 3259 0.5595 0.3470 0.3533 5 3.10 3.34 3263 0.5102 0.2820 0.2880 6 2.92 3.10 3266 0.4978 0.2293 0.2358 7 2.77 2.92 3052 0.3899 0.1974 0.2017 8 2.65 2.77 260 0.4058 0.1727 0.1772 #bin | resolution range | #refl | 1 2.65 28.30 22683 0.6269 0.3333 0.3430 --------------------------------------------------------------- Scaling from initial lack-of-closure-expression F to final F ------------------------------------------------------------ SCALEF: k= 0.990 B11= 1.368 B22= 1.140 B33= 1.580 B12= 0.000 B13= 0.625 B23= 0.000 initial coordinates for heavy atom sites of this lack-of-closure expression ----------------------------------------------------------------------------- site: (TO-3 1 1) x,y,z= ( 26.08 -0.12 17.28 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 site: (TO-3 2 2) x,y,z= ( 30.83 6.59 9.83 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 site: (TO-3 3 3) x,y,z= ( -3.34 15.46 54.26 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 site: (TO-3 4 4) x,y,z= ( 6.84 19.56 8.63 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 site: (TO-3 5 5) x,y,z= ( 23.20 16.58 5.70 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 site: (TO-3 6 6) x,y,z= ( 30.87 26.74 33.13 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 5.00 final coordinates for heavy atom sites of this lack-of-closure expression ------------------------------------------------------------------------- site: (TO-3 1 1) x,y,z= ( 26.05 -0.07 17.32 ) q= 1.00 b= 27.67 fp= -8.65 fdp= 3.03 site: (TO-3 2 2) x,y,z= ( 30.65 6.65 9.88 ) q= 1.00 b= 22.87 fp= -8.65 fdp= 3.03 site: (TO-3 3 3) x,y,z= ( -3.25 15.50 54.03 ) q= 1.00 b= 39.21 fp= -8.65 fdp= 3.03 site: (TO-3 4 4) x,y,z= ( 6.87 19.51 8.62 ) q= 1.00 b= 34.96 fp= -8.65 fdp= 3.03 site: (TO-3 5 5) x,y,z= ( 23.04 16.59 5.68 ) q= 1.00 b= 30.79 fp= -8.65 fdp= 3.03 site: (TO-3 6 6) x,y,z= ( 30.75 26.70 33.39 ) q= 1.00 b= 48.31 fp= -8.65 fdp= 3.03 ====================================================================== ==================== lack-of-closure expression: f_w4_FRIED ====================================================================== Summary of reflection usage for this LOC (#centr., #acentr., #all) LOC working set (used for scaling and refinement)=( 585 , 10624 , 11209 ) outliers (among refl. in working set)= ( 0 , 110 , 110 ) LOC phase set (all phased reflections)= ( 823 , 24798 , 25621 ) outliers (among refl. in phase set)= ( 0 , 296 , 296 ) ---------------------------------------------------------------- generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W4_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2042 10.0000 0.6988 0.7284 2 4.21 5.29 1880 10.0000 0.8203 0.8415 3 3.68 4.21 1642 9.5668 0.8664 0.8890 4 3.34 3.68 1583 10.0000 0.9229 0.9445 5 3.10 3.34 1469 10.0000 0.9442 0.9657 6 2.92 3.10 1383 10.0000 0.9529 0.9757 7 2.77 2.92 1067 10.0000 0.9645 0.9845 8 2.65 2.77 33 10.0000 0.9740 0.9891 #bin | resolution range | #refl | 1 2.65 28.30 11099 10.0000 0.8806 0.9032 ................................................................ generalized Cullis R-value -------------------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W4_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3116 10.0000 0.7246 0.7484 2 4.21 5.29 3244 10.0000 0.8632 0.8799 3 3.68 4.21 3258 9.7275 0.8849 0.8994 4 3.34 3.68 3254 9.8983 0.9264 0.9405 5 3.10 3.34 3245 10.0000 0.9730 0.9863 6 2.92 3.10 3238 10.0000 1.0186 1.0312 7 2.77 2.92 3220 10.0000 1.0311 1.0438 8 2.65 2.77 2750 10.0000 1.2290 1.2423 #bin | resolution range | #refl | 1 2.65 28.30 25325 10.0000 0.9722 0.9866 ---------------------------------------------------------------- ----------------------------------------------------------------- Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W4_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2042 0.0042 0.0413 0.0384 2 4.21 5.29 1880 0.0058 0.0468 0.0447 3 3.68 4.21 1642 0.0073 0.0486 0.0466 4 3.34 3.68 1583 0.0083 0.0661 0.0635 5 3.10 3.34 1469 0.0096 0.1044 0.1000 6 2.92 3.10 1383 0.0124 0.1429 0.1371 7 2.77 2.92 1067 0.0139 0.1781 0.1723 8 2.65 2.77 33 0.0120 0.1755 0.1726 #bin | resolution range | #refl | 1 2.65 28.30 11099 0.0068 0.0686 0.0652 ................................................................. Kraut R-value ------------- sum|(|Fp+Fh|-|Fph|)|/sum|Fp| centrics acentrics all phasing statistics of F_W4_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3116 0.0050 0.0412 0.0389 2 4.21 5.29 3244 0.0060 0.0456 0.0442 3 3.68 4.21 3258 0.0079 0.0489 0.0477 4 3.34 3.68 3254 0.0085 0.0680 0.0661 5 3.10 3.34 3245 0.0103 0.1036 0.1010 6 2.92 3.10 3238 0.0127 0.1406 0.1374 7 2.77 2.92 3220 0.0155 0.1686 0.1655 8 2.65 2.77 2750 0.0142 0.1511 0.1479 #bin | resolution range | #refl | 1 2.65 28.30 25325 0.0077 0.0771 0.0746 ----------------------------------------------------------------- --------------------------------------------------------------------------------------------- std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W4_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2042 14.6819 14.6819 14.6819 0.0023 6.6635 6.1318 2 4.21 5.29 1880 16.8040 16.8040 16.8040 0.0000 6.2801 5.9661 3 3.68 4.21 1642 16.7245 16.7245 16.7245 0.0000 5.4043 5.1312 4 3.34 3.68 1583 18.5173 18.5173 18.5173 0.0000 5.4071 5.1612 5 3.10 3.34 1469 21.4069 21.4069 21.4069 0.0000 6.3801 6.0978 6 2.92 3.10 1383 23.0915 23.0915 23.0915 0.0000 7.3600 7.0194 7 2.77 2.92 1067 23.3571 23.3571 23.3571 0.0000 6.4890 6.2275 8 2.65 2.77 33 26.1851 26.1851 26.1851 0.0000 9.0865 8.8111 #bin | resolution range | #refl | 1 2.65 28.30 11099 18.1093 18.7294 18.6967 0.0006 6.2710 5.9405 ............................................................................................. std of lack-of-closure std of lack-of-isomorphism ---------------------- -------------------------- loc= loi= < sqrt( var_loi ) > centrics acentrics all centrics acentrics all phasing statistics of F_W4_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3116 14.6819 14.6819 14.6819 0.0824 6.4029 6.0074 2 4.21 5.29 3244 16.8040 16.8040 16.8040 0.0000 5.8048 5.5865 3 3.68 4.21 3258 16.7245 16.7245 16.7245 0.0000 5.1724 5.0057 4 3.34 3.68 3254 18.5173 18.5173 18.5173 0.0000 5.0959 4.9425 5 3.10 3.34 3245 21.4069 21.4069 21.4069 0.0000 5.5358 5.3874 6 2.92 3.10 3238 23.0915 23.0915 23.0915 0.0000 5.7071 5.5679 7 2.77 2.92 3220 23.3571 23.3571 23.3571 0.0000 5.0842 4.9610 8 2.65 2.77 2750 26.1851 26.1851 26.1851 0.0000 4.2861 4.1941 #bin | resolution range | #refl | 1 2.65 28.30 25325 18.8788 20.0360 19.9984 0.0195 5.3970 5.2222 --------------------------------------------------------------------------------------------- --------------------------------------------------------------- phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W4_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2042 1.2017 1.2632 1.2584 2 4.21 5.29 1880 0.8261 0.8291 0.8290 3 3.68 4.21 1642 0.7071 0.6858 0.6869 4 3.34 3.68 1583 0.4846 0.5134 0.5121 5 3.10 3.34 1469 0.3371 0.3657 0.3645 6 2.92 3.10 1383 0.3216 0.2910 0.2925 7 2.77 2.92 1067 0.2547 0.2543 0.2543 8 2.65 2.77 33 0.2377 0.2159 0.2166 #bin | resolution range | #refl | 1 2.65 28.30 11099 0.6923 0.6327 0.6358 ............................................................... phasing power ------------- sqrt/sqrt centrics acentrics all phasing statistics of F_W4_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3116 1.2929 1.2341 1.2379 2 4.21 5.29 3244 0.7896 0.8179 0.8168 3 3.68 4.21 3258 0.7232 0.6584 0.6606 4 3.34 3.68 3254 0.4632 0.4906 0.4898 5 3.10 3.34 3245 0.3327 0.3660 0.3652 6 2.92 3.10 3238 0.3077 0.2860 0.2865 7 2.77 2.92 3220 0.2648 0.2426 0.2431 8 2.65 2.77 2750 0.1890 0.1920 0.1920 #bin | resolution range | #refl | 1 2.65 28.30 25325 0.6462 0.5146 0.5189 --------------------------------------------------------------- --------------------------------------------------------------- figure-of-merit --------------- centrics acentrics all phasing statistics of F_W4_FRIED (LOC target working set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 2042 0.0000 0.3437 0.3162 2 4.21 5.29 1880 0.0000 0.2375 0.2256 3 3.68 4.21 1642 0.0000 0.1893 0.1798 4 3.34 3.68 1583 0.0000 0.1376 0.1313 5 3.10 3.34 1469 0.0000 0.0980 0.0936 6 2.92 3.10 1383 0.0000 0.0754 0.0719 7 2.77 2.92 1067 0.0000 0.0650 0.0624 8 2.65 2.77 33 0.0000 0.0573 0.0556 #bin | resolution range | #refl | 1 2.65 28.30 11099 0.0000 0.1786 0.1692 ............................................................... figure-of-merit --------------- centrics acentrics all phasing statistics of F_W4_FRIED (LOC phase set, excluding outliers) #bin | resolution range | #refl | 1 5.29 28.30 3116 0.0000 0.3076 0.2883 2 4.21 5.29 3244 0.0000 0.2084 0.2006 3 3.68 4.21 3258 0.0000 0.1637 0.1585 4 3.34 3.68 3254 0.0000 0.1203 0.1167 5 3.10 3.34 3245 0.0000 0.0856 0.0833 6 2.92 3.10 3238 0.0000 0.0590 0.0576 7 2.77 2.92 3220 0.0000 0.0492 0.0480 8 2.65 2.77 2750 0.0000 0.0316 0.0309 #bin | resolution range | #refl | 1 2.65 28.30 25325 0.0000 0.1282 0.1240 --------------------------------------------------------------- Scaling from initial lack-of-closure-expression F to final F ------------------------------------------------------------ SCALEF: k= 1.001 B11= 0.453 B22= 0.265 B33= 0.390 B12= 0.000 B13= 0.173 B23= 0.000 initial coordinates for heavy atom sites of this lack-of-closure expression ----------------------------------------------------------------------------- site: (TO-4 1 1) x,y,z= ( 26.08 -0.12 17.28 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 1.00 site: (TO-4 2 2) x,y,z= ( 30.83 6.59 9.83 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 1.00 site: (TO-4 3 3) x,y,z= ( -3.34 15.46 54.26 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 1.00 site: (TO-4 4 4) x,y,z= ( 6.84 19.56 8.63 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 1.00 site: (TO-4 5 5) x,y,z= ( 23.20 16.58 5.70 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 1.00 site: (TO-4 6 6) x,y,z= ( 30.87 26.74 33.13 ) q= 1.00 b= 20.00 fp= -2.00 fdp= 1.00 final coordinates for heavy atom sites of this lack-of-closure expression ------------------------------------------------------------------------- site: (TO-4 1 1) x,y,z= ( 25.89 -0.08 17.19 ) q= 1.00 b= 49.74 fp= -2.00 fdp= 1.68 site: (TO-4 2 2) x,y,z= ( 30.80 6.58 9.96 ) q= 1.00 b= 34.59 fp= -2.00 fdp= 1.68 site: (TO-4 3 3) x,y,z= ( -3.41 15.52 54.06 ) q= 1.00 b= 50.75 fp= -2.00 fdp= 1.68 site: (TO-4 4 4) x,y,z= ( 6.88 19.48 8.57 ) q= 1.00 b= 44.59 fp= -2.00 fdp= 1.68 site: (TO-4 5 5) x,y,z= ( 23.07 16.58 5.66 ) q= 1.00 b= 42.71 fp= -2.00 fdp= 1.68 site: (TO-4 6 6) x,y,z= ( 30.76 26.59 33.43 ) q= 1.00 b= 60.39 fp= -2.00 fdp= 1.68 ====================================================================== ======= figure of merit after final cycle ============================ ====================================================================== figure-of-merit --------------- centrics acentrics all Figure of merit for global phase set #bin | resolution range | #refl | 1 5.29 28.30 3156 0.9510 0.8363 0.8434 2 4.21 5.29 3259 0.9225 0.7977 0.8024 3 3.68 4.21 3285 0.9045 0.7358 0.7412 4 3.34 3.68 3312 0.7980 0.6689 0.6727 5 3.10 3.34 3308 0.8531 0.5939 0.6007 6 2.92 3.10 3308 0.8374 0.5197 0.5273 7 2.77 2.92 3277 0.6997 0.4494 0.4554 8 2.65 2.77 2790 0.0463 0.0720 0.0714 #bin | resolution range | #refl | 1 2.65 28.30 25695 0.8127 0.5908 0.5979 --------------------------------------------------------------