The following warnings were issued:
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Wilson Plot - Suggested Bfactor 14.7 Acentric Moments of E for k = 1,3,4,6,8 Centric Moments of E for k = 1,3,4,6,8 Cumulative intensity distribution Amplitude analysis against resolution Anisotropy analysis (FALLOFF). From Truncate on the 27/12/10 |
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############################################################### ############################################################### ############################################################### ### CCP4 6.1: TRUNCATE version 6.1 : 26/08/09## ############################################################### User: unknown Run date: 27/12/2010 Run time: 20:24:43 Please reference: Collaborative Computational Project, Number 4. 1994. "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst. D50, 760-763. as well as any specific reference in the program write-up.
TRUNCATE INTENSITIES TO AMPLITUDES
==================================
<h2>Contents
Command Input
Input MTZ File
Output File
Volume, Solvent Content etc
Scale from Wilson Plot
Analysis of Mean Intenity
Header Information to Output MTZ File
Distribution of Observed Intensity
Acentric Moments of Intensity
Centric Moments of intensity
Cumulative Intensity Distribution
Mean Amplitude vs. Resolution
Anisotropic Analysis: FALLOFF
<h3>Command Input
TITLE
TRUNCATE
NRESIDUE
LABOUT
ANOMALOUS
CELL
CONTENTS
HEADER
FALLOFF
HISTORY
LABIN
PLOT
RANGES
RESOLUTION
RSCALE
SCALE
SYMMETRY
VPAT
Data line--- anomalous no
No CONTENTS or NRESIDUE Key_Word given with WILSON Number of residues will be estimated from volume assuming 50% solvent. <h3>Input MTZ File
OPENED INPUT MTZ FILE
Logical Name: HKLIN Filename: /home/gw56/ccp4/lunchtime_bytes/poly_three/DEFAULT/scale/AUTOMATIC_DEFAULT_scaled.mtz
* Title:
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 AUTOMATIC
DEFAULT
NATIVE
101.7200 101.7200 101.7200 90.0000 90.0000 90.0000
0.97860
* Number of Columns = 9
* Number of Reflections = 16192
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-)
* Column Types :
H H H J Q K M K M
* Associated datasets :
0 0 0 1 1 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
101.7200 101.7200 101.7200 90.0000 90.0000 90.0000
* Resolution Range :
0.00058 0.30618 ( 41.527 - 1.807 A )
* Sort Order :
1 2 3 4 5
* Space group = 'I 2 3' (number 197)
Spacegroup information obtained from library file:
Logical Name: SYMINFO Filename: /home/gw56/xtal/ccp4/ccp4-6.1.13/lib/data/syminfo.lib
Reciprocal space symmetry:
Space group: "I 2 3" Point group: "PG23" Laue group: "m3bar"
Reference asymmetric unit: "h>=0 and ((l>=h and k>h) or (l=h and k=h))"
(change of basis may be applied)
Spacegroup 197 "I 2 3"
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 3 -h,-k,+l 5 +h,-k,-l 7 -h,+k,-l
ISYM 9 +l,+h,+k 11 -l,-h,+k 13 +l,-h,-k 15 -l,+h,-k
ISYM 17 +k,+l,+h 19 +k,-l,-h 21 -k,+l,-h 23 -k,-l,+h
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 4 +h,+k,-l 6 -h,+k,+l 8 +h,-k,+l
ISYM 10 -l,-h,-k 12 +l,+h,-k 14 -l,+h,+k 16 +l,-h,+k
ISYM 18 -k,-l,-h 20 -k,+l,+h 22 +k,-l,+h 24 +k,+l,-h
Cell Dimensions: 101.72 101.72 101.72 90.00 90.00 90.00
$TEXT:Warning: $$ comment $$ WARNING: **** Beware! - Cell dimensions could permit Twinning **** $$
<h3>Output MTZ File
Warning from LKYOUT: no arguments to LABOUT !
--- CIF Dictionary loaded ---
Logical name: "MMCIFDIC", full name "/home/gw56/xtal/ccp4/ccp4-6.1.13/lib/cif_mmdic.lib"
Information from DICTIONARY category:
Title: mmcif_std.dic Version: 2.0.09 Datablock id: mmcif_std.dic
--- Opening CIF ---
Logical name: "DEPOSITFILE", full name "/home/gw56/ccp4/lunchtime_bytes/poly_three/Harvest/DepositFiles/AUTOMATIC/NATIVE.truncate"
--- CIF opened for output ---
The file has been initialised with no data blocks.
New data block "data_AUTOMATIC[NATIVE]" created for logical unit "DEPOSITFILE"
Width of bin : 0.0051
Number of bins : 60
Limits on H,K,L.. 0 to 56 0 to 56 0 to 56
Resolution limits in As = 41.53 1.81
as 4sinsq/lsq = 0.00058 0.30618
Resolution limits used for scaling in As = 4.00 1.81
as 4sinsq/lsq = 0.06250 0.30618
FORMATTED OLD file opened on unit 45
Logical name: ATOMSF, Filename: /home/gw56/xtal/ccp4/ccp4-6.1.13/lib/data/atomsf.lib
<h3>Volume, Solvent Content etc
**** Volume solvent content etc ***
**** NOTE: Following figures ASSUME 50% solvent
No Contents information given in input ****
Asymmetric Unit Contents Scattering Factor Constants
Atom number in A.U. Atomic number (F = AA*EXP(-A*RHO) + BB*EXP(-B*RHO) + .. + CC)
C 695 6 2.310 20.844 1.020 10.208 1.589 0.569 0.865 51.651 0.216
N 188 7 12.213 0.006 3.132 9.893 2.013 28.997 1.166 0.583 -11.529
O 209 8 3.049 13.277 2.287 5.701 1.546 0.324 0.867 32.909 0.251
H 1112 1 0.493 10.511 0.323 26.126 0.140 3.142 0.041 57.800 0.003
Volume per atom = 10.0 A**3
total number of atoms in unit cell = 52896
unit cell volume = 1052492.6
F000 = 198480.0
fraction of unit cell occupied by atoms = 0.503 =====
starting resolution = 41.53
finishing resolution = 1.81
resolution increment for plotting = 0.01
<h3>Scale from Wilson Plot
******* Wilson Plots *******
Nref is the number of observed reflections in a
hemisphere of reciprocal space.
N_unq is an estimate of the number of possible reflections
in an asymmetric unit of reciprocal space
( Nref should be approximately equal to Nsymp*N_unq)
Mn(ff) is the expected value of f**2
Mn(s - resln) is the average value of 4(sin theta/lambda)**2 and
the corresponding resolution limit.
Mn(fobssq) is the average value of Fobs**2
If the reflections which were not measured were all weak, then Mn(Fobs**2)
is better estimated using all possible reflections N_unq
(Option WILSON ALL). THIS SHOULD NOT NORMALLY BE USED
ln(Mn((Fo**2)1))/Mn(ff) uses the average derived from Nref,
ln(Mn((Fo**2)2))/Mn(ff) uses the average derived from N_unq.
A total of 16192 reflections were included in the Wilson plot
1
1 |
-74+ *
| * *
| * *
| *
|
-76+
|
| *
| * *
-78+
| *
| *
|
| *
-80+ * *
| *
| *
| *
| * *
-82+
| **
l |
o |
g -84+ * *
( | *
F | *
P | * *
s | *
q -86+ *
/ | * * *
M | * * * *
n | * * *
( -88+ * * * *
f | *
f | * *
) |
) | *
-90+ * *
|
| * *
* | *
1 -92+ *
0 |
* |
* | **
1 | * *
-94+
|
| *
| *
| *
-96+
|
+---+-----------------+-----------------+-----------------+-----------------+------------------+-----------------+-------
0 5 10 15 20 25 30
4*sinsq/lambdasq *10**2
WILSON PLOT (observed reflections only)
WILSON PLOT for Ranges 13 - 60
Resolution range: 3.9441 1.8147
LSQ Line Gradient = -14.653265
Uncertainty in Gradient = 0.5992E+00
X Intercept = -0.7302E+01
Uncertainty in Intercept = 0.5903E-01
For a wilson plot B = - gradient
SCALE = exp( - intercept).
Least squares straight line gives: B = 14.653 SCALE =1483.47009
where F(absolute)**2 = SCALE*F(observed)**2*EXP(-B*2*SINTH**2/L**2)
$TABLE: Wilson Plot - Suggested Bfactor 14.7:
$GRAPHS: Wilson plot -Suggested Bfactor 14.7:A:5,8,10:
$$
Range
N_obs(P1)
N_possible(P1)
Mn(ff_allatoms)
1/resol^2
Resolution
Mn(Fsquared/n_obs)
ln(Mn(Fsquared/n_obs)/Mn(ff)
Mn(Fsquared/n_poss)
ln(Mn(Fsquared/n_poss)/Mn(ff) $$
i nref N_unq Mn(ff) 1/resol^2 Mn(resln) Mn(FF/n_obs)
ln(Mn(FF/n_obs)/Mn(ff)) Mn(FF/n_poss)
lnMn(FF/n_poss)/Mn(ff)
$$
1 596 596 1140729. 0.0035 17.01 213 -8.58772 213 -8.58772
2 880 880 1100300. 0.0084 10.89 352 -8.04684 352 -8.04684
3 1086 1086 1062479. 0.0135 8.62 358 -7.99447 358 -7.99447
4 1258 1258 1026776. 0.0185 7.36 297 -8.14901 297 -8.14901
5 1374 1374 991071. 0.0235 6.52 222 -8.40376 222 -8.40376
6 1576 1576 959273. 0.0286 5.92 219 -8.38427 219 -8.38427
7 1722 1722 925535. 0.0338 5.44 264 -8.16198 264 -8.16198
8 1734 1734 897330. 0.0389 5.07 347 -7.85835 347 -7.85835
9 1804 1804 870806. 0.0438 4.78 466 -7.53371 466 -7.53371
10 2034 2034 841608. 0.0489 4.52 521 -7.38825 521 -7.38825
11 2058 2058 816264. 0.0540 4.30 486 -7.42552 486 -7.42552
12 2224 2224 791680. 0.0591 4.11 449 -7.47566 449 -7.47566
13 2262 2262 769279. 0.0643 3.94 463 -7.41457 463 -7.41457
14 2316 2316 746257. 0.0694 3.80 423 -7.47627 423 -7.47627
15 2470 2470 723591. 0.0745 3.66 318 -7.72937 318 -7.72937
16 2436 2436 703378. 0.0796 3.54 312 -7.72046 312 -7.72046
17 2478 2478 684695. 0.0845 3.44 316 -7.68076 316 -7.68076
18 2868 2868 665665. 0.0897 3.34 268 -7.81610 268 -7.81610
19 2644 2644 647795. 0.0949 3.25 220 -7.98859 220 -7.98859
20 2646 2646 630567. 0.0999 3.16 217 -7.97263 217 -7.97263
21 2976 2976 614311. 0.1049 3.09 192 -8.06950 192 -8.06950
22 2850 2850 598733. 0.1101 3.01 166 -8.18953 166 -8.18953
23 3040 3040 583372. 0.1152 2.95 153 -8.24772 153 -8.24772
24 3048 3048 568592. 0.1203 2.88 145 -8.27176 145 -8.27176
25 3174 3174 554285. 0.1255 2.82 117 -8.46312 117 -8.46312
26 3096 3096 540931. 0.1306 2.77 119 -8.42504 119 -8.42504
27 3228 3228 527960. 0.1356 2.72 106 -8.50869 106 -8.50869
28 3250 3250 516023. 0.1407 2.67 103 -8.51617 103 -8.51617
29 3348 3348 503928. 0.1457 2.62 92 -8.60810 92 -8.60810
30 3432 3432 491703. 0.1509 2.57 85 -8.66563 85 -8.66563
31 3426 3426 480912. 0.1560 2.53 81 -8.68697 81 -8.68697
32 3420 3420 470249. 0.1610 2.49 80 -8.68155 80 -8.68155
33 3496 3496 460320. 0.1660 2.45 79 -8.66894 79 -8.66894
34 3666 3666 450107. 0.1711 2.42 72 -8.74619 72 -8.74619
35 3816 3816 439981. 0.1764 2.38 75 -8.68244 75 -8.68244
36 3672 3672 430954. 0.1814 2.35 76 -8.64775 76 -8.64775
37 3678 3678 422059. 0.1866 2.32 69 -8.71881 69 -8.71881
38 3900 3900 413611. 0.1916 2.28 67 -8.72136 67 -8.72136
39 3820 3820 405239. 0.1968 2.25 66 -8.72032 66 -8.72032
40 3624 3624 397222. 0.2016 2.23 59 -8.80665 59 -8.80665
41 4290 4290 388977. 0.2068 2.20 59 -8.78858 59 -8.78858
42 3948 3948 381513. 0.2120 2.17 57 -8.80461 57 -8.80461
43 3912 3912 374431. 0.2170 2.15 53 -8.85490 53 -8.85490
44 4170 4170 367083. 0.2221 2.12 54 -8.82031 54 -8.82031
45 4024 4024 360468. 0.2271 2.10 54 -8.80616 54 -8.80616
46 4500 4500 353348. 0.2323 2.07 50 -8.86996 50 -8.86996
47 4056 4056 347067. 0.2376 2.05 45 -8.94237 45 -8.94237
48 4398 4398 341058. 0.2426 2.03 41 -9.02328 41 -9.02328
49 4164 4164 334980. 0.2477 2.01 41 -9.01568 41 -9.01568
50 4260 4260 329087. 0.2526 1.99 37 -9.10293 37 -9.10293
51 4248 4248 323370. 0.2576 1.97 35 -9.12538 35 -9.12538
52 4738 4738 317549. 0.2628 1.95 33 -9.18270 33 -9.18270
53 4536 4536 312434. 0.2680 1.93 35 -9.08907 35 -9.08907
54 4488 4488 307204. 0.2732 1.91 26 -9.36590 26 -9.36590
55 4548 4548 302126. 0.2782 1.90 27 -9.33286 27 -9.33286
56 4566 4566 297193. 0.2833 1.88 26 -9.32975 26 -9.32975
57 4572 4572 292400. 0.2883 1.86 26 -9.32793 26 -9.32793
58 4872 4872 287740. 0.2935 1.85 22 -9.47891 22 -9.47891
59 4756 4756 283210. 0.2987 1.83 21 -9.51464 21 -9.51464
60 4542 4542 278759. 0.3037 1.81 19 -9.57113 19 -9.57113
$$
For inline graphs use a Java browser
<h3>Analysis of Mean Intensity
Range Min. S Max. S Dmax(A) Mn(I)/w Mn(SD) Nref Nposs
1 0.00058 0.00567 13.28 101.5 5.0 52 52
2 0.00567 0.01077 9.64 172.2 7.0 75 75
3 0.01077 0.01586 7.94 178.2 7.5 91 91
4 0.01586 0.02095 6.91 146.7 6.4 106 106
5 0.02095 0.02605 6.20 110.5 4.8 115 115
6 0.02605 0.03114 5.67 109.0 4.7 132 132
7 0.03114 0.03623 5.25 131.6 5.7 144 144
8 0.03623 0.04133 4.92 172.8 7.6 145 145
9 0.04133 0.04642 4.64 231.8 9.6 151 151
10 0.04642 0.05151 4.41 259.5 11.3 170 170
11 0.05151 0.05661 4.20 242.5 9.9 172 172
12 0.05661 0.06170 4.03 223.5 9.4 186 186
13 0.06170 0.06679 3.87 231.1 9.8 189 189
14 0.06679 0.07189 3.73 211.3 9.4 193 193
15 0.07189 0.07698 3.60 158.2 7.2 207 207
16 0.07698 0.08207 3.49 156.0 7.1 203 203
17 0.08207 0.08717 3.39 157.7 7.3 207 207
18 0.08717 0.09226 3.29 134.2 6.4 239 239
19 0.09226 0.09735 3.20 109.6 5.4 221 221
20 0.09735 0.10245 3.12 108.5 5.4 221 221
21 0.10245 0.10754 3.05 96.1 5.0 248 248
22 0.10754 0.11263 2.98 82.9 4.5 238 238
23 0.11263 0.11773 2.91 76.2 4.3 254 254
24 0.11773 0.12282 2.85 72.7 4.1 254 254
25 0.12282 0.12791 2.80 58.4 3.5 265 265
26 0.12791 0.13301 2.74 59.3 3.6 258 258
27 0.13301 0.13810 2.69 53.2 3.4 269 269
28 0.13810 0.14319 2.64 51.4 3.3 272 272
29 0.14319 0.14829 2.60 46.0 3.2 279 279
30 0.14829 0.15338 2.55 42.4 3.1 286 286
31 0.15338 0.15847 2.51 40.5 3.0 286 286
32 0.15847 0.16356 2.47 39.9 3.0 285 285
33 0.16356 0.16866 2.43 39.5 3.0 292 292
34 0.16866 0.17375 2.40 35.7 2.8 306 306
35 0.17375 0.17884 2.36 37.3 3.0 318 318
36 0.17884 0.18394 2.33 37.8 2.9 306 306
37 0.18394 0.18903 2.30 34.4 2.9 307 307
38 0.18903 0.19412 2.27 33.7 2.9 325 325
39 0.19412 0.19922 2.24 33.0 2.9 319 319
40 0.19922 0.20431 2.21 29.7 2.8 302 302
41 0.20431 0.20940 2.19 29.6 2.8 358 358
42 0.20940 0.21450 2.16 28.6 2.8 329 329
43 0.21450 0.21959 2.13 26.7 2.8 326 326
44 0.21959 0.22468 2.11 27.1 2.8 348 348
45 0.22468 0.22978 2.09 26.9 2.8 336 336
46 0.22978 0.23487 2.06 24.8 2.7 375 375
47 0.23487 0.23996 2.04 22.7 2.7 338 338
48 0.23996 0.24506 2.02 20.5 2.6 367 367
49 0.24506 0.25015 2.00 20.3 2.6 347 347
50 0.25015 0.25524 1.98 18.3 2.5 355 355
51 0.25524 0.26034 1.96 17.6 2.5 354 354
52 0.26034 0.26543 1.94 16.3 2.4 396 396
53 0.26543 0.27052 1.92 17.6 2.5 378 378
54 0.27052 0.27562 1.90 13.1 2.3 374 374
55 0.27562 0.28071 1.89 13.4 2.4 379 379
56 0.28071 0.28580 1.87 13.2 2.4 381 381
57 0.28580 0.29090 1.85 13.0 2.4 381 381
58 0.29090 0.29599 1.84 11.0 2.3 406 406
59 0.29599 0.30108 1.82 10.4 2.3 397 397
60 0.30108 0.30618 1.81 9.7 2.3 379 379
Analysis of mean intensity by parity for reflection classes
For each class, Mn(I/sig(I)) is given for even and odd parity with respect to the condition,
eg group 1: h even & odd; group 7 h+k+l even & odd; group 8 h+k=2n & h+l=2n & k+l=2n or not
Range Min_S Dmax Nref 1 2 3 4 5 6 7 8
h k l h+k h+l k+l h+k+l h+k,h+l,k+l
1 0.00058 13.28 52 18.8 23.6 19.8 21.4 20.3 20.7 20.3 20.7 19.8 21.4 18.8 23.6 20.5 0.0 18.0 21.7
2 0.00567 9.64 75 19.6 24.6 22.8 20.6 21.5 22.0 21.5 22.0 22.8 20.6 19.6 24.6 21.7 0.0 20.4 22.3
3 0.01077 7.94 91 20.6 22.6 22.1 20.8 21.7 21.3 21.7 21.3 22.1 20.8 20.6 22.6 21.5 0.0 21.4 21.6
4 0.01586 6.91 106 19.6 24.3 21.9 21.3 21.1 22.1 21.1 22.1 21.9 21.3 19.6 24.3 21.6 0.0 19.4 22.5
5 0.02095 6.20 115 20.5 23.4 21.3 22.2 22.3 21.3 22.3 21.3 21.3 22.2 20.5 23.4 21.8 0.0 20.4 22.2
6 0.02605 5.67 132 19.0 22.4 21.2 20.1 20.7 20.6 20.7 20.6 21.2 20.1 19.0 22.4 20.7 0.0 19.6 21.0
7 0.03114 5.25 144 19.8 20.9 19.7 21.0 20.2 20.4 20.2 20.4 19.7 21.0 19.8 20.9 20.3 0.0 19.1 20.8
8 0.03623 4.92 145 21.0 21.5 20.8 21.7 21.4 21.0 21.4 21.0 20.8 21.7 21.0 21.5 21.2 0.0 20.7 21.4
9 0.04133 4.64 151 20.3 23.0 21.7 21.3 21.7 21.4 21.7 21.4 21.7 21.3 20.3 23.0 21.5 0.0 20.6 21.8
10 0.04642 4.41 170 19.9 22.1 21.1 20.8 21.1 20.8 21.1 20.8 21.1 20.8 19.9 22.1 21.0 0.0 20.2 21.2
11 0.05151 4.20 172 21.2 22.7 21.6 22.3 21.3 22.5 21.3 22.5 21.6 22.3 21.2 22.7 21.9 0.0 20.4 22.5
12 0.05661 4.03 186 19.4 22.8 20.9 21.4 21.1 21.1 21.1 21.1 20.9 21.4 19.4 22.8 21.1 0.0 19.1 21.8
13 0.06170 3.87 189 20.1 22.6 21.6 20.8 21.3 21.1 21.3 21.1 21.6 20.8 20.1 22.6 21.2 0.0 20.6 21.5
14 0.06679 3.73 193 19.1 22.2 20.2 21.0 20.8 20.4 20.8 20.4 20.2 21.0 19.1 22.2 20.6 0.0 19.1 21.2
15 0.07189 3.60 207 18.9 19.7 20.4 18.2 19.3 19.3 19.3 19.3 20.4 18.2 18.9 19.7 19.3 0.0 20.0 19.1
16 0.07698 3.49 203 17.5 19.4 18.7 18.0 18.5 18.2 18.5 18.2 18.7 18.0 17.5 19.4 18.4 0.0 18.0 18.6
17 0.08207 3.39 207 17.7 18.9 18.9 17.7 18.1 18.4 18.1 18.4 18.9 17.7 17.7 18.9 18.3 0.0 18.1 18.3
18 0.08717 3.29 239 17.1 19.2 17.9 18.5 17.7 18.6 17.7 18.6 17.9 18.5 17.1 19.2 18.2 0.0 16.4 18.8
19 0.09226 3.20 221 17.2 18.0 16.7 18.3 16.9 18.1 16.9 18.1 16.7 18.3 17.2 18.0 17.5 0.0 15.9 18.1
20 0.09735 3.12 221 16.8 18.1 17.0 17.9 17.1 17.7 17.1 17.7 17.0 17.9 16.8 18.1 17.4 0.0 15.9 17.9
21 0.10245 3.05 248 14.8 17.1 15.9 15.7 15.4 16.3 15.4 16.3 15.9 15.7 14.8 17.1 15.8 0.0 14.6 16.4
22 0.10754 2.98 238 15.2 16.1 15.4 15.9 15.4 15.9 15.4 15.9 15.4 15.9 15.2 16.1 15.7 0.0 14.6 16.0
23 0.11263 2.91 254 14.4 15.0 14.8 14.6 14.5 14.9 14.5 14.9 14.8 14.6 14.4 15.0 14.7 0.0 14.2 14.8
24 0.11773 2.85 254 14.6 16.0 15.5 15.0 15.0 15.5 15.0 15.5 15.5 15.0 14.6 16.0 15.2 0.0 14.6 15.5
25 0.12282 2.80 265 13.8 14.0 14.1 13.7 14.1 13.7 14.1 13.7 14.1 13.7 13.8 14.0 13.9 0.0 14.2 13.8
26 0.12791 2.74 258 14.3 14.3 15.1 13.3 14.0 14.6 14.0 14.6 15.1 13.3 14.3 14.3 14.3 0.0 14.9 14.1
27 0.13301 2.69 269 12.5 13.7 13.5 12.7 13.0 13.2 13.0 13.2 13.5 12.7 12.5 13.7 13.1 0.0 12.8 13.2
28 0.13810 2.64 272 12.5 13.9 13.0 13.4 13.3 13.1 13.3 13.1 13.0 13.4 12.5 13.9 13.2 0.0 12.3 13.5
29 0.14319 2.60 279 12.3 11.4 11.7 12.0 12.1 11.6 12.1 11.6 11.7 12.0 12.3 11.4 11.9 0.0 12.4 11.7
30 0.14829 2.55 286 11.2 12.2 12.1 11.3 12.3 11.1 12.3 11.1 12.1 11.3 11.2 12.2 11.7 0.0 12.1 11.6
31 0.15338 2.51 286 11.6 10.8 11.4 11.1 11.0 11.5 11.0 11.5 11.4 11.1 11.6 10.8 11.2 0.0 11.6 11.1
32 0.15847 2.47 285 11.2 11.9 12.0 11.0 12.3 10.7 12.3 10.7 12.0 11.0 11.2 11.9 11.5 0.0 12.4 11.2
33 0.16356 2.43 292 10.8 11.1 11.1 10.7 11.0 10.8 11.0 10.8 11.1 10.7 10.8 11.1 10.9 0.0 11.0 10.9
34 0.16866 2.40 306 10.8 10.7 10.3 11.1 10.7 10.7 10.7 10.7 10.3 11.1 10.8 10.7 10.7 0.0 10.4 10.8
35 0.17375 2.36 318 10.5 11.0 11.1 10.4 10.9 10.6 10.9 10.6 11.1 10.4 10.5 11.0 10.7 0.0 11.0 10.6
36 0.17884 2.33 306 10.8 10.8 10.4 11.2 11.0 10.6 11.0 10.6 10.4 11.2 10.8 10.8 10.8 0.0 10.6 10.8
37 0.18394 2.30 307 10.3 10.1 10.6 9.9 10.2 10.3 10.2 10.3 10.6 9.9 10.3 10.1 10.2 0.0 10.6 10.1
38 0.18903 2.27 325 9.7 10.0 9.6 10.0 10.0 9.6 10.0 9.6 9.6 10.0 9.7 10.0 9.8 0.0 9.7 9.9
39 0.19412 2.24 319 9.2 10.4 9.7 10.0 9.8 9.8 9.8 9.8 9.7 10.0 9.2 10.4 9.8 0.0 9.1 10.1
40 0.19922 2.21 302 8.3 9.6 8.9 8.9 8.8 9.0 8.8 9.0 8.9 8.9 8.3 9.6 8.9 0.0 8.2 9.1
41 0.20431 2.19 358 9.1 9.2 9.1 9.2 9.0 9.2 9.0 9.2 9.1 9.2 9.1 9.2 9.1 0.0 8.9 9.2
42 0.20940 2.16 329 8.7 9.0 9.3 8.2 8.7 8.9 8.7 8.9 9.3 8.2 8.7 9.0 8.8 0.0 9.1 8.7
43 0.21450 2.13 326 7.8 9.0 8.3 8.5 8.5 8.3 8.5 8.3 8.3 8.5 7.8 9.0 8.4 0.0 7.8 8.6
44 0.21959 2.11 348 8.2 8.4 8.6 7.9 8.1 8.5 8.1 8.5 8.6 7.9 8.2 8.4 8.3 0.0 8.4 8.3
45 0.22468 2.09 336 8.2 9.0 8.5 8.7 8.4 8.7 8.4 8.7 8.5 8.7 8.2 9.0 8.6 0.0 8.0 8.8
46 0.22978 2.06 375 7.4 8.4 8.1 7.7 7.4 8.4 7.4 8.4 8.1 7.7 7.4 8.4 7.9 0.0 6.9 8.2
47 0.23487 2.04 338 7.6 7.4 7.5 7.5 7.1 7.9 7.1 7.9 7.5 7.5 7.6 7.4 7.5 0.0 7.2 7.6
48 0.23996 2.02 367 6.8 7.2 7.0 7.0 6.8 7.2 6.8 7.2 7.0 7.0 6.8 7.2 7.0 0.0 6.7 7.1
49 0.24506 2.00 347 6.7 7.2 7.1 6.8 6.8 7.0 6.8 7.0 7.1 6.8 6.7 7.2 6.9 0.0 6.7 7.0
50 0.25015 1.98 355 6.3 6.6 6.5 6.4 6.5 6.4 6.5 6.4 6.5 6.4 6.3 6.6 6.4 0.0 6.4 6.5
51 0.25524 1.96 354 6.2 6.6 6.6 6.2 6.5 6.3 6.5 6.3 6.6 6.2 6.2 6.6 6.4 0.0 6.5 6.4
52 0.26034 1.94 396 5.7 6.4 6.1 6.0 6.0 6.1 6.0 6.1 6.1 6.0 5.7 6.4 6.0 0.0 5.7 6.1
53 0.26543 1.92 378 6.0 6.7 6.4 6.3 5.7 6.9 5.7 6.9 6.4 6.3 6.0 6.7 6.3 0.0 5.5 6.6
54 0.27052 1.90 374 5.1 5.2 5.0 5.2 4.8 5.5 4.8 5.5 5.0 5.2 5.1 5.2 5.1 0.0 4.6 5.3
55 0.27562 1.89 379 5.3 5.1 5.1 5.3 5.5 4.8 5.5 4.8 5.1 5.3 5.3 5.1 5.2 0.0 5.5 5.0
56 0.28071 1.87 381 5.0 5.2 5.1 5.1 4.9 5.3 4.9 5.3 5.1 5.1 5.0 5.2 5.1 0.0 4.8 5.2
57 0.28580 1.85 381 5.0 4.9 5.0 4.9 4.7 5.2 4.7 5.2 5.0 4.9 5.0 4.9 4.9 0.0 4.8 5.0
58 0.29090 1.84 406 4.1 4.6 4.2 4.4 4.3 4.4 4.3 4.4 4.2 4.4 4.1 4.6 4.3 0.0 3.9 4.5
59 0.29599 1.82 397 4.1 4.2 3.9 4.4 3.9 4.3 3.9 4.3 3.9 4.4 4.1 4.2 4.1 0.0 3.7 4.3
60 0.30108 1.81 379 3.7 4.1 3.9 3.9 3.9 3.9 3.9 3.9 3.9 3.9 3.7 4.1 3.9 0.0 3.8 4.0
Totals: 16192 10.8 11.4 11.2 11.0 11.0 11.2 11.0 11.2 11.2 11.0 10.8 11.4 11.1 0.0 10.8 11.2
Amplitudes will be scaled by 38.516 from sqrt(I)
<h3>Header Information to Output MTZ File
WRITTEN OUTPUT MTZ FILE
Logical Name: HKLOUT Filename: /home/gw56/ccp4/lunchtime_bytes/poly_three/DEFAULT/scale/NATIVE_truncated.mtz
* Title:
From Truncate on the 27/12/10
* Base dataset:
0 HKL_base
HKL_base
HKL_base
* Number of Datasets = 1
* Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
1 AUTOMATIC
DEFAULT
NATIVE
101.7200 101.7200 101.7200 90.0000 90.0000 90.0000
0.97860
* Number of Columns = 7
* Number of Reflections = 16192
* Missing value set to NaN in input mtz file
* Column Labels :
H K L IMEAN SIGIMEAN F SIGF
* Column Types :
H H H J Q F Q
* Associated datasets :
0 0 0 1 1 1 1
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
101.7200 101.7200 101.7200 90.0000 90.0000 90.0000
* Resolution Range :
0.00058 0.30618 ( 41.527 - 1.807 A )
* Sort Order :
1 2 3 4 5
* Space group = 'I 2 3' (number 197)
Number of reflections input = 16192 Number of terms output = 16192 Number of terms rejected = 0 ( having EITHER Iobs .LT. -3.7*SDobs OR Iobs .LT. (SDobs)**2/MeanI - 4.0*SDobs )
<h3>Distributions of Observed Intensity
Distributions of Observed Intensity Magnitudes
----------------------------------------------
Tables below give percentage of terms for which I.le.Z
where Z is defined as I/Mn(I) for the range of 4*((Sintheta/Lambda)**2)
Also the 2nd, 3rd & 4th moments of I, Mn(I**k)/Mn(I)**k for k = 2,3,4 (labelled Moment2, Moment3, Moment4))
Z values in tables :
0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
<h3>Acentric Moments of Intensity
ACENTRIC MOMENTS OF INTENSITY
------------------------------
THEORETICAL Distribution
Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3)
9.5 18.1 25.9 33.0 39.3 45.1 50.3 55.1 59.3 63.2 2.00 6.00 24.00
Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
Range Nref N(Z) Moment2 Moment3 Moment4
----- ---- ---- ------- ------- -------
$TABLE: Acentric Moments of E for k = 1,3,4,6,8:
$GRAPHS : 4th Moment of E (Expected value = 2, Perfect Twin = 1.5):0|0.306x0|5:2,14:
: 1st & 3rd Moments of E (Expected values = 0.886, 1.329, Perfect twin = 0.94, 1.175):0|0.306x0|2:2,17,18:
: 6th & 8th Moments of E (Expected value = 6, 24, Perfect Twin 3, 7.5):0|0.306x0|48:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0057 30 10.0 26.7 40.0 43.3 53.3 53.3 60.0 60.0 63.3 66.7 1.89 4.65 13.45 0.89 1.31
2 0.0108 55 14.5 18.2 25.5 29.1 32.7 32.7 38.2 41.8 49.1 52.7 2.17 7.39 31.54 0.88 1.37
3 0.0159 70 11.4 18.6 24.3 30.0 37.1 38.6 41.4 48.6 55.7 58.6 1.94 5.14 15.94 0.89 1.32
4 0.0210 86 7.0 12.8 22.1 27.9 34.9 40.7 47.7 51.2 54.7 57.0 1.79 4.55 14.67 0.91 1.27
5 0.0260 95 2.1 10.5 16.8 25.3 34.7 41.1 44.2 52.6 53.7 57.9 1.65 3.71 10.00 0.92 1.22
6 0.0311 111 4.5 15.3 24.3 31.5 37.8 44.1 47.7 49.5 54.1 55.9 1.83 5.03 19.23 0.90 1.28
7 0.0362 122 10.7 20.5 28.7 40.2 45.1 46.7 51.6 55.7 59.8 63.1 1.89 4.71 13.77 0.89 1.31
8 0.0413 125 7.2 15.2 25.6 34.4 38.4 40.8 44.8 48.0 56.8 61.6 1.87 5.14 18.07 0.90 1.29
9 0.0464 132 8.3 23.5 29.5 37.1 45.5 51.5 56.8 61.4 67.4 72.7 2.37 9.33 48.12 0.87 1.42
10 0.0515 146 10.3 21.2 32.2 37.0 45.9 50.0 55.5 58.9 64.4 69.2 2.17 7.80 39.95 0.88 1.37
11 0.0566 152 5.9 14.5 21.1 27.0 34.2 42.1 48.7 52.0 55.9 61.8 1.95 5.86 22.65 0.90 1.31
12 0.0617 168 10.7 19.0 28.0 33.9 39.3 46.4 51.2 55.4 63.7 66.7 2.11 6.87 28.27 0.88 1.36
13 0.0668 167 7.2 10.8 24.0 30.5 35.9 42.5 49.1 55.1 59.9 65.3 2.06 6.74 28.55 0.90 1.33
14 0.0719 170 7.1 15.3 20.0 30.0 35.9 42.9 52.4 55.3 61.2 64.1 1.95 5.60 19.89 0.90 1.31
15 0.0770 190 7.4 14.2 25.3 33.2 42.1 50.5 54.2 60.0 63.7 66.3 2.04 6.15 22.75 0.89 1.34
16 0.0821 182 13.2 20.3 29.1 36.8 43.4 50.0 54.4 57.1 57.7 61.0 2.14 7.09 31.10 0.88 1.37
17 0.0872 183 10.9 18.0 26.2 31.7 40.4 45.9 49.7 53.6 57.4 61.2 1.99 5.79 21.12 0.89 1.33
18 0.0923 223 6.7 15.7 26.0 31.4 39.5 43.9 51.1 57.0 59.6 61.9 1.85 4.71 14.56 0.90 1.29
19 0.0974 198 6.6 13.1 21.2 28.3 34.8 41.9 51.0 55.6 60.1 66.7 2.00 6.31 25.84 0.90 1.32
20 0.1024 203 5.4 10.8 18.7 30.0 38.4 44.8 50.7 55.2 57.6 59.6 1.78 4.31 12.36 0.91 1.27
21 0.1075 224 10.7 20.1 25.9 36.6 44.2 47.8 51.8 54.5 60.7 65.6 2.12 6.62 25.09 0.88 1.37
22 0.1126 218 6.4 16.5 25.7 33.5 39.0 44.5 49.5 56.9 61.5 64.2 2.01 6.40 27.26 0.90 1.32
23 0.1177 236 5.5 15.7 26.3 33.1 38.1 48.3 53.8 57.6 61.4 65.3 2.22 8.22 42.06 0.89 1.38
24 0.1228 229 7.4 13.5 20.5 27.1 34.5 40.2 46.7 52.8 57.2 61.1 1.80 4.58 14.60 0.91 1.27
25 0.1279 244 6.6 17.6 24.2 31.6 40.6 45.1 50.8 55.7 63.1 66.4 2.03 6.29 25.05 0.89 1.33
26 0.1330 239 4.6 12.6 18.0 25.5 31.8 41.8 49.0 53.1 57.7 61.5 1.73 4.14 12.11 0.91 1.25
27 0.1381 249 6.4 12.4 22.9 31.7 40.2 46.2 49.4 57.0 61.0 63.5 2.03 6.37 26.35 0.89 1.33
28 0.1432 248 5.6 12.9 21.8 31.9 39.5 46.4 49.6 53.2 58.1 62.9 1.81 4.64 15.17 0.90 1.27
29 0.1483 261 6.5 13.0 25.7 31.8 40.2 47.9 51.7 58.6 62.5 66.3 2.09 7.05 31.47 0.89 1.35
30 0.1534 265 4.2 12.1 15.1 27.5 34.0 42.3 48.3 52.1 58.1 63.4 1.97 7.57 49.61 0.91 1.29
31 0.1585 267 9.4 20.6 25.8 35.2 39.7 44.6 50.6 55.4 57.7 62.9 1.95 5.45 18.99 0.89 1.32
32 0.1636 262 6.5 13.0 18.3 26.0 31.7 41.2 45.4 51.1 56.9 63.4 1.81 4.67 14.84 0.91 1.27
33 0.1687 272 5.5 12.9 22.4 30.5 37.9 43.8 49.3 54.0 59.2 64.3 2.02 6.39 25.96 0.90 1.33
34 0.1738 289 7.3 15.9 23.5 29.1 36.3 40.1 47.4 52.2 56.1 61.6 1.88 5.51 22.79 0.90 1.29
35 0.1788 291 6.2 14.4 23.4 30.6 34.7 40.2 46.0 50.2 56.0 59.8 1.77 4.24 12.14 0.90 1.27
36 0.1839 290 7.6 16.2 25.5 33.1 37.9 43.4 46.9 51.4 58.3 62.8 1.94 5.54 20.23 0.89 1.31
37 0.1890 283 7.4 15.2 21.9 27.9 35.3 38.5 47.0 54.1 56.9 60.8 1.73 4.03 11.29 0.91 1.26
38 0.1941 307 8.5 15.3 22.1 30.0 35.8 41.7 49.5 54.4 59.6 63.8 1.87 5.02 16.86 0.90 1.29
39 0.1992 296 5.7 13.2 20.6 30.1 38.2 42.6 49.0 52.4 57.1 61.5 1.80 4.69 16.20 0.91 1.27
40 0.2043 284 7.7 17.6 26.4 33.8 41.9 47.2 52.5 58.1 62.0 64.4 2.07 6.47 26.61 0.88 1.35
41 0.2094 337 5.9 16.3 22.0 29.4 36.2 42.1 49.6 54.3 59.3 62.0 1.84 4.55 13.32 0.90 1.29
42 0.2145 302 7.3 14.9 20.9 28.8 36.1 43.0 50.3 53.3 57.3 62.3 1.72 3.86 10.24 0.90 1.25
43 0.2196 310 5.2 13.2 20.3 27.1 34.5 40.6 46.1 53.5 57.7 61.6 1.88 5.35 19.84 0.91 1.29
44 0.2247 326 8.3 15.3 22.1 27.0 35.3 40.2 47.2 53.1 57.4 62.0 1.75 4.35 14.62 0.91 1.26
45 0.2298 318 5.3 13.2 20.1 28.6 35.8 40.9 44.0 48.4 53.8 58.8 1.69 3.79 10.31 0.91 1.24
46 0.2349 355 6.2 15.5 23.9 31.5 38.0 44.2 47.6 53.2 58.9 62.5 1.85 4.91 16.57 0.90 1.29
47 0.2400 313 7.0 13.7 20.4 26.8 33.9 40.9 48.2 52.4 57.8 60.7 1.71 3.94 11.24 0.91 1.25
48 0.2451 348 5.2 10.9 18.7 26.7 35.1 42.2 48.0 53.4 59.5 64.1 1.82 4.79 15.97 0.91 1.27
49 0.2502 331 3.9 13.9 24.5 32.3 38.4 43.5 50.8 53.5 57.7 62.8 1.95 5.81 22.79 0.90 1.31
50 0.2552 330 5.8 13.3 23.3 30.3 37.9 44.5 48.2 52.4 57.9 63.3 1.87 5.28 20.04 0.90 1.29
51 0.2603 334 8.4 15.3 23.1 29.9 35.6 41.6 46.7 51.2 54.8 58.1 1.80 4.56 15.15 0.90 1.27
52 0.2654 374 8.3 14.7 20.9 27.0 33.4 40.1 48.4 53.2 56.7 62.3 1.74 4.13 11.90 0.91 1.26
53 0.2705 358 5.0 12.0 20.1 24.9 30.4 35.8 45.5 49.2 53.4 59.2 1.62 3.45 8.92 0.92 1.22
54 0.2756 352 5.7 14.8 24.4 30.4 37.2 43.2 48.0 53.1 56.8 61.1 1.80 4.61 15.56 0.90 1.27
55 0.2807 358 10.3 16.5 22.1 30.2 37.2 42.7 49.2 51.7 55.0 58.9 1.86 4.83 15.72 0.89 1.30
56 0.2858 362 7.2 15.2 20.2 26.5 32.9 40.1 45.3 50.0 54.7 59.7 1.80 4.60 14.84 0.90 1.27
57 0.2909 365 7.9 14.8 23.6 31.8 37.3 42.7 47.9 52.9 56.7 62.5 1.84 4.96 18.22 0.90 1.28
58 0.2960 377 9.8 18.0 24.7 30.8 38.2 45.1 48.3 53.1 58.4 62.9 1.83 4.52 13.39 0.89 1.29
59 0.3011 377 7.4 13.0 19.9 29.4 35.5 43.0 49.9 54.1 57.6 63.4 1.81 4.53 13.85 0.90 1.28
60 0.3062 366 6.3 13.7 19.9 26.2 31.7 37.7 45.1 54.1 58.7 63.9 1.75 4.28 13.14 0.91 1.26
$$
For inline graphs use a Java browser
Totals of Observed Distributions (averages) :
14955 7.1 15.0 22.7 30.1 36.9 43.0 48.8 53.5 58.1 62.5 1.88 5.20 19.05 0.00 0.00
<h3>Centric Moments of Intensity
CENTRIC MOMENTS OF INTENSITY: 1Bar N(Z)
-----------------------------
THEORETICAL Distribution
Nref Nz(0.1 - 0.2 - 0.3 - 0.4 - 0.5 - 0.6 - 0.7 - 0.8 - 0.9 -1.0) Moment(Z2 Z3 Z4 E1 E3)
24.8 34.5 41.6 47.3 52.1 56.1 59.7 62.9 65.7 68.3 3.00 15.00 105.00
Observed distribution in ranges of 4*((Sintheta/Lambda)**2)
Range Nref N(Z) Moment2 Moment3 Moment4
----- ---- ---- ------- ------- -------
$TABLE: Centric Moments of E for k = 1,3,4,6,8:
$GRAPHS : 4th Moment of E (Expected = 3, Perfect Twin = 2):0|0.306x0|5:2,14:
: 1st & 3rd Moments of E (Expected = 0.798, 1.596, Perfect Twin = 0.886, 1.329):0|0.306x0|4:2,17,18:
: 6th & 8th Moments of E (Expected = 15, 105, Perfect Twin = 6, 24):0|0.306x0|120:2,15,16:
$$
Resln_Range 1/resol^2 Nref Nz1 Nz2 Nz3 Nz4 Nz5 Nz6 Nz7 Nz8 Nz9 Nz10 MomentZ2 MomentZ3 MomentZ4 MomentE1 MomentE3 $$
$$
1 0.0057 22 4.5 13.6 27.3 45.5 45.5 50.0 50.0 54.5 54.5 54.5 2.08 5.55 16.45 0.87 1.38
2 0.0108 20 30.0 35.0 45.0 50.0 60.0 60.0 70.0 75.0 80.0 80.0 2.29 7.53 30.14 0.85 1.42
3 0.0159 21 28.6 28.6 33.3 47.6 52.4 57.1 57.1 66.7 71.4 71.4 1.98 5.19 15.89 0.86 1.35
4 0.0210 20 25.0 45.0 50.0 50.0 50.0 50.0 55.0 65.0 75.0 75.0 2.93 11.19 46.09 0.79 1.62
5 0.0260 20 10.0 20.0 30.0 40.0 45.0 50.0 60.0 60.0 70.0 70.0 2.16 6.10 18.63 0.86 1.39
6 0.0311 21 28.6 42.9 42.9 57.1 61.9 61.9 61.9 71.4 71.4 71.4 3.03 12.55 58.68 0.79 1.63
7 0.0362 22 31.8 45.5 54.5 63.6 68.2 72.7 72.7 77.3 77.3 77.3 4.42 25.90 163.29 0.72 1.96
8 0.0413 20 20.0 25.0 30.0 30.0 30.0 40.0 45.0 50.0 50.0 60.0 1.96 4.70 12.35 0.85 1.35
9 0.0464 19 10.5 21.1 26.3 26.3 42.1 42.1 47.4 47.4 57.9 57.9 2.91 13.16 69.59 0.83 1.57
10 0.0515 24 25.0 29.2 37.5 45.8 45.8 50.0 50.0 50.0 50.0 50.0 2.43 7.72 28.48 0.80 1.49
11 0.0566 20 35.0 40.0 50.0 55.0 55.0 55.0 65.0 65.0 65.0 70.0 2.48 8.08 29.99 0.81 1.50
12 0.0617 18 44.4 66.7 66.7 66.7 66.7 72.2 72.2 72.2 72.2 72.2 4.96 33.02 244.33 0.66 2.09
13 0.0668 22 27.3 45.5 54.5 63.6 63.6 72.7 72.7 72.7 72.7 72.7 4.79 37.11 326.63 0.74 1.98
14 0.0719 23 21.7 30.4 52.2 52.2 60.9 60.9 69.6 69.6 69.6 69.6 2.80 9.70 36.22 0.78 1.59
15 0.0770 17 23.5 23.5 29.4 29.4 35.3 35.3 47.1 47.1 47.1 47.1 1.89 4.37 11.29 0.85 1.33
16 0.0821 21 19.0 28.6 47.6 47.6 57.1 57.1 57.1 61.9 61.9 61.9 2.14 5.53 15.35 0.84 1.41
17 0.0872 24 37.5 37.5 45.8 50.0 58.3 58.3 62.5 66.7 70.8 70.8 2.57 8.31 29.76 0.79 1.53
18 0.0923 16 31.3 43.8 43.8 43.8 43.8 50.0 56.3 56.3 56.3 62.5 2.69 9.47 36.80 0.78 1.56
19 0.0974 23 26.1 34.8 39.1 43.5 52.2 52.2 56.5 60.9 60.9 65.2 2.93 13.42 73.87 0.81 1.58
20 0.1024 18 16.7 33.3 33.3 44.4 55.6 61.1 61.1 61.1 72.2 72.2 2.74 10.67 47.17 0.83 1.54
21 0.1075 24 25.0 37.5 37.5 45.8 45.8 45.8 50.0 50.0 50.0 54.2 2.04 5.15 14.64 0.83 1.38
22 0.1126 20 15.0 15.0 30.0 30.0 40.0 50.0 55.0 60.0 60.0 75.0 4.20 30.94 254.21 0.80 1.81
23 0.1177 18 50.0 50.0 55.6 55.6 61.1 66.7 66.7 66.7 72.2 72.2 5.47 46.62 430.56 0.70 2.11
24 0.1228 25 16.0 24.0 32.0 40.0 44.0 48.0 60.0 64.0 64.0 64.0 2.24 6.68 22.66 0.85 1.41
25 0.1279 21 9.5 28.6 33.3 38.1 38.1 52.4 52.4 52.4 57.1 57.1 2.72 11.76 60.19 0.84 1.51
26 0.1330 19 15.8 26.3 36.8 47.4 47.4 47.4 47.4 57.9 57.9 63.2 2.36 7.38 26.04 0.83 1.46
27 0.1381 20 15.0 25.0 35.0 40.0 65.0 65.0 75.0 80.0 80.0 85.0 1.94 5.07 14.80 0.89 1.32
28 0.1432 24 12.5 20.8 29.2 37.5 37.5 41.7 41.7 45.8 45.8 50.0 2.00 5.17 15.30 0.87 1.35
29 0.1483 18 22.2 22.2 33.3 50.0 55.6 55.6 55.6 55.6 55.6 55.6 2.98 12.98 66.00 0.79 1.60
30 0.1534 21 23.8 47.6 52.4 57.1 66.7 66.7 71.4 71.4 71.4 71.4 3.23 14.29 72.02 0.78 1.68
31 0.1585 19 5.3 10.5 21.1 26.3 31.6 31.6 47.4 63.2 68.4 68.4 1.88 4.64 12.75 0.90 1.30
32 0.1636 23 17.4 43.5 52.2 56.5 60.9 65.2 69.6 73.9 73.9 82.6 2.96 14.68 88.34 0.84 1.56
33 0.1687 20 25.0 35.0 35.0 50.0 55.0 70.0 70.0 75.0 75.0 75.0 2.36 6.73 19.96 0.82 1.47
34 0.1738 17 11.8 23.5 35.3 47.1 47.1 52.9 58.8 58.8 58.8 58.8 1.95 4.82 13.14 0.88 1.33
35 0.1788 27 25.9 33.3 44.4 48.1 51.9 51.9 55.6 63.0 63.0 63.0 2.01 4.78 12.24 0.83 1.38
36 0.1839 16 18.8 18.8 31.3 37.5 37.5 43.8 43.8 56.3 56.3 62.5 1.60 2.94 5.71 0.90 1.23
37 0.1890 24 25.0 41.7 45.8 50.0 50.0 58.3 58.3 62.5 66.7 66.7 3.47 18.80 120.45 0.77 1.71
38 0.1941 18 16.7 33.3 33.3 44.4 55.6 61.1 72.2 72.2 72.2 72.2 2.96 11.54 48.82 0.79 1.62
39 0.1992 23 17.4 26.1 30.4 34.8 43.5 43.5 47.8 56.5 60.9 65.2 2.48 8.69 35.24 0.83 1.48
40 0.2043 18 16.7 33.3 33.3 44.4 44.4 50.0 50.0 66.7 72.2 72.2 1.91 4.84 14.12 0.88 1.32
41 0.2094 21 28.6 33.3 38.1 38.1 47.6 61.9 66.7 76.2 76.2 76.2 1.69 3.31 7.06 0.87 1.27
42 0.2145 27 14.8 14.8 22.2 22.2 29.6 37.0 48.1 55.6 59.3 59.3 1.96 5.31 17.03 0.88 1.33
43 0.2196 16 31.3 50.0 56.3 62.5 62.5 68.8 68.8 75.0 93.8 93.8 2.99 13.23 69.25 0.77 1.62
44 0.2247 22 18.2 18.2 22.7 31.8 40.9 50.0 63.6 63.6 63.6 63.6 3.49 19.15 122.17 0.79 1.71
45 0.2298 18 11.1 27.8 38.9 38.9 38.9 44.4 55.6 55.6 66.7 72.2 2.22 7.32 28.92 0.87 1.39
46 0.2349 20 25.0 35.0 45.0 50.0 55.0 60.0 70.0 70.0 70.0 70.0 3.56 21.05 145.73 0.78 1.71
47 0.2400 25 8.0 28.0 36.0 52.0 56.0 60.0 60.0 64.0 64.0 64.0 2.75 10.50 46.69 0.81 1.56
48 0.2451 19 5.3 21.1 36.8 42.1 47.4 57.9 57.9 63.2 63.2 63.2 2.15 6.32 20.91 0.87 1.38
49 0.2502 16 0.0 0.0 6.3 25.0 25.0 31.3 37.5 43.8 56.3 56.3 1.80 4.96 17.00 0.93 1.25
50 0.2552 25 12.0 20.0 32.0 44.0 48.0 52.0 60.0 60.0 60.0 64.0 2.63 10.79 54.72 0.83 1.50
51 0.2603 20 30.0 45.0 50.0 55.0 60.0 70.0 70.0 70.0 70.0 75.0 2.31 6.07 16.79 0.81 1.49
52 0.2654 22 13.6 18.2 18.2 36.4 45.5 50.0 50.0 54.5 68.2 68.2 3.51 21.64 154.88 0.82 1.67
53 0.2705 20 20.0 35.0 45.0 50.0 50.0 50.0 50.0 50.0 55.0 55.0 2.91 11.63 53.55 0.78 1.61
54 0.2756 22 18.2 18.2 22.7 40.9 45.5 50.0 54.5 59.1 63.6 63.6 2.07 5.52 16.37 0.84 1.38
55 0.2807 21 28.6 42.9 52.4 71.4 71.4 71.4 71.4 81.0 81.0 81.0 3.25 15.60 88.68 0.80 1.69
56 0.2858 19 15.8 21.1 31.6 42.1 57.9 57.9 57.9 63.2 68.4 68.4 1.84 4.23 11.65 0.88 1.32
57 0.2909 16 6.3 31.3 37.5 50.0 50.0 50.0 50.0 56.3 56.3 62.5 3.01 11.72 49.20 0.80 1.64
58 0.2960 29 13.8 27.6 34.5 41.4 44.8 44.8 48.3 48.3 48.3 55.2 2.56 9.08 37.40 0.82 1.51
59 0.3011 20 15.0 20.0 35.0 45.0 55.0 60.0 60.0 60.0 65.0 65.0 2.84 10.59 42.59 0.80 1.59
60 0.3062 13 15.4 30.8 46.2 46.2 61.5 61.5 61.5 61.5 61.5 69.2 2.83 9.27 33.38 0.82 1.65
$$
For inline graphs use a Java browser
Totals of Observed Distributions (averages) :
1237 20.2 30.3 38.0 45.3 50.3 54.3 58.3 62.2 64.8 66.6 2.68 11.20 61.07 0.07 0.01
<h3>Cumulative Intensity Distribution
$TABLE: Cumulative intensity distribution:
$GRAPHS
:Cumulative intensity distribution (Acentric and centric)
:N:1,2,3,4,5,6:
$$
Z Acent_theor Acent_twin Acent_obser Centric_theor Centric_obser $$
$$
0.0 0.0 0.0 0.0 0.0 0.0
0.1 9.5 1.8 7.1 24.8 20.2
0.2 18.1 6.2 15.0 34.5 30.3
0.3 25.9 12.2 22.7 41.6 38.0
0.4 33.0 19.1 30.1 47.3 45.3
0.5 39.3 26.4 36.9 52.1 50.3
0.6 45.1 33.7 43.0 56.1 54.3
0.7 50.3 40.8 48.8 59.7 58.3
0.8 55.1 47.5 53.5 62.9 62.2
0.9 59.3 53.7 58.1 65.7 64.8
1.0 63.2 59.4 62.5 68.3 66.6
$$
For inline graphs use a Java browser
<h3>Mean Amplitude vs. Resolution
$TABLE: Amplitude analysis against resolution:
$GRAPHS:Mn(F) v. resolution:N:2,9::Mn(F/sd) v. resolution:N:2,12:
$$
Range 1/resol^2 Dmax Nref Mn(I) Mn(sd) Mn(I)/Mn(sd) Mn(I/sd) Mn(F) Mn(sd) Mn(F)/Mn(sd) Mn(F/sd) $$
$$
1 0.0057 13.28 52 217.46 11.34 19.17 20.53 494.09 12.97 38.09 40.91
2 0.0108 9.64 75 357.07 15.40 23.18 21.75 627.59 14.65 42.84 43.38
3 0.0159 7.94 91 356.63 15.00 23.78 21.51 637.82 14.74 43.27 42.87
4 0.0210 6.91 106 299.44 13.41 22.33 21.61 587.92 13.97 42.09 43.10
5 0.0260 6.20 115 226.95 10.10 22.47 21.76 525.55 12.30 42.71 43.42
6 0.0311 5.67 132 221.18 9.72 22.75 20.66 506.45 12.41 40.81 41.20
7 0.0362 5.25 144 263.22 11.32 23.25 20.30 536.97 13.04 41.17 40.50
8 0.0413 4.92 145 353.74 15.60 22.68 21.22 642.60 15.10 42.57 42.33
9 0.0464 4.64 151 465.22 19.35 24.04 21.51 715.04 16.28 43.92 42.92
10 0.0515 4.41 170 525.83 22.92 22.94 20.95 757.31 17.75 42.67 41.79
11 0.0566 4.20 172 486.86 20.00 24.35 21.93 754.52 16.95 44.52 43.76
12 0.0617 4.03 186 447.28 18.82 23.77 21.12 700.45 16.49 42.48 42.13
13 0.0668 3.87 189 462.75 19.65 23.55 21.23 726.34 17.08 42.52 42.34
14 0.0719 3.73 193 422.65 18.75 22.55 20.58 699.09 16.99 41.15 41.04
15 0.0770 3.60 207 317.94 14.53 21.88 19.31 607.19 15.94 38.10 38.50
16 0.0821 3.49 203 312.06 14.29 21.84 18.38 592.98 15.97 37.14 36.65
17 0.0872 3.39 207 316.59 14.62 21.66 18.26 598.89 16.87 35.50 36.39
18 0.0923 3.29 239 268.39 12.79 20.98 18.18 561.30 15.58 36.02 36.26
19 0.0974 3.20 221 219.47 10.77 20.38 17.52 507.71 15.05 33.73 34.89
20 0.1024 3.12 221 217.22 10.84 20.04 17.45 510.96 15.14 33.75 34.78
21 0.1075 3.05 248 192.24 10.04 19.15 15.83 465.82 15.44 30.17 31.56
22 0.1126 2.98 238 166.57 9.10 18.31 15.65 439.73 14.74 29.84 31.19
23 0.1177 2.91 254 152.64 8.57 17.81 14.69 414.49 15.08 27.48 29.27
24 0.1228 2.85 254 145.35 8.23 17.65 15.24 417.03 14.81 28.15 30.37
25 0.1279 2.80 265 116.82 7.00 16.68 13.89 369.08 14.50 25.45 27.66
26 0.1330 2.74 258 118.63 7.18 16.51 14.29 379.78 14.36 26.46 28.47
27 0.1381 2.69 269 106.49 6.81 15.63 13.09 353.60 14.73 24.01 26.04
28 0.1432 2.64 272 103.21 6.70 15.41 13.18 351.32 14.84 23.67 26.25
29 0.1483 2.60 279 92.03 6.40 14.38 11.85 325.35 15.16 21.47 23.62
30 0.1534 2.55 286 84.77 6.23 13.61 11.70 318.60 15.25 20.89 23.23
31 0.1585 2.51 286 81.25 6.00 13.55 11.25 307.41 15.61 19.70 22.38
32 0.1636 2.47 285 79.80 5.92 13.48 11.52 308.89 15.45 19.99 22.88
33 0.1687 2.43 292 79.11 6.06 13.05 10.92 304.65 15.64 19.48 21.72
34 0.1738 2.40 306 71.57 5.69 12.57 10.72 292.63 15.69 18.65 21.31
35 0.1788 2.36 318 74.59 5.99 12.46 10.75 298.21 16.21 18.39 21.38
36 0.1839 2.33 306 75.64 5.90 12.83 10.78 298.67 15.81 18.89 21.44
37 0.1890 2.30 307 69.33 5.83 11.89 10.24 285.79 16.53 17.29 20.39
38 0.1941 2.27 325 67.45 5.83 11.58 9.82 281.28 16.68 16.86 19.56
39 0.1992 2.24 319 66.09 5.79 11.42 9.83 281.09 16.55 16.98 19.52
40 0.2043 2.21 302 59.48 5.58 10.65 8.90 261.37 17.40 15.02 17.72
41 0.2094 2.19 358 59.22 5.59 10.60 9.14 264.46 17.17 15.40 18.19
42 0.2145 2.16 329 57.24 5.67 10.10 8.80 262.31 17.37 15.10 17.49
43 0.2196 2.13 326 53.42 5.54 9.64 8.41 251.96 17.85 14.11 16.68
44 0.2247 2.11 348 54.25 5.70 9.51 8.29 253.47 17.95 14.12 16.50
45 0.2298 2.09 336 53.93 5.60 9.63 8.56 256.07 17.89 14.31 16.96
46 0.2349 2.06 375 49.66 5.44 9.13 7.92 241.56 18.49 13.06 15.72
47 0.2400 2.04 338 45.37 5.37 8.44 7.51 232.81 18.90 12.32 14.87
48 0.2451 2.02 367 41.11 5.24 7.84 7.00 222.29 19.21 11.57 13.83
49 0.2502 2.00 347 40.70 5.15 7.90 6.91 219.40 19.19 11.43 13.62
50 0.2552 1.98 355 36.64 5.09 7.20 6.44 207.73 19.90 10.44 12.72
51 0.2603 1.96 354 35.20 4.94 7.13 6.40 203.86 19.68 10.36 12.69
52 0.2654 1.94 396 32.92 4.92 6.69 6.02 198.03 19.79 10.01 11.90
53 0.2705 1.92 378 35.27 5.04 6.99 6.33 206.11 19.47 10.59 12.50
54 0.2756 1.90 374 26.29 4.69 5.61 5.14 176.46 21.13 8.35 10.14
55 0.2807 1.89 379 26.73 4.73 5.66 5.16 176.12 21.21 8.30 10.26
56 0.2858 1.87 381 26.42 4.74 5.57 5.12 177.35 21.02 8.44 10.10
57 0.2909 1.85 381 26.00 4.78 5.44 4.91 174.03 21.57 8.07 9.68
58 0.2960 1.84 406 22.00 4.69 4.69 4.31 159.37 22.50 7.08 8.56
59 0.3011 1.82 397 21.04 4.71 4.47 4.11 155.89 23.11 6.75 8.05
60 0.3062 1.81 379 19.50 4.71 4.14 3.91 151.96 23.26 6.53 7.69
$$
For inline graphs use a Java browser
TOTALS 16192 118.77 7.64 15.55 11.09 333.18 17.54 19.00 22.05
Minimum F = 27.550
with SD = 18.952
Maximum F = 2562.712
with SD = 53.123
<h3>Anisotropic Analysis: FALLOFF
ANALYSIS OF THE ANISOTROPY OF THE DATA ACCORDING TO THE FALLOFF PROCEDURE.
--------------------------------------------------------------------------
Direction 1 is perpendicular to b* and Direction 3
Direction 2 is along b*
Direction 3 is perpendicular to a* and b*
$TABLE: Anisotropy analysis (FALLOFF). From Truncate on the 27/12/10 :
$GRAPHS:Mn(F) v. resolution:A:1,2,3,4,5:: Mn(F/sd) v. resolution:A:1,6,7,8,9:: No. reflections v. resolution:A:1,10,11,12,13:
$$
1/resol^2 Mn(F(d1)) Mn(F(d2)) Mn(F(d3)) Mn(F(ov)) Mn(F/sd(d1)) Mn(F/sd(d2)) Mn(F/sd(d3)) Mn(F/sd(ov)) N(d1) N(d2) N(d3) N(ov)
$$
$$
0.00510 481.84 481.84 481.84 526.40 35.25 35.25 35.25 35.82 152 152 152 1056
0.01021 630.67 630.67 630.67 581.39 42.80 42.80 42.80 40.68 256 256 256 1704
0.01531 622.17 622.17 622.17 627.66 41.15 41.15 41.15 40.22 320 320 320 2184
0.02041 579.85 579.85 579.85 595.04 43.05 43.05 43.05 39.53 328 328 328 2568
0.02551 522.77 522.77 522.77 529.47 42.02 42.02 42.02 40.84 408 408 408 2664
0.03062 469.96 469.96 469.96 505.95 41.05 41.05 41.05 39.59 432 432 432 3240
0.03572 512.74 512.74 512.74 524.18 41.42 41.42 41.42 38.71 448 448 448 3168
0.04082 617.36 617.36 617.36 632.09 41.16 41.16 41.16 40.00 520 520 520 3672
0.04593 811.36 811.36 811.36 732.04 44.95 44.95 44.95 41.59 552 552 552 3864
0.05103 824.89 824.89 824.89 792.97 42.37 42.37 42.37 40.91 528 528 528 3744
0.05613 766.44 766.44 766.44 740.20 44.04 44.04 44.04 41.31 584 584 584 4200
0.06124 677.78 677.78 677.78 676.90 43.11 43.11 43.11 40.21 624 624 624 4440
0.06634 753.79 753.79 753.79 718.55 43.53 43.53 43.53 40.63 648 648 648 4752
0.07144 656.21 656.21 656.21 711.06 40.34 40.34 40.34 40.15 600 600 600 4512
0.07654 626.86 626.86 626.86 621.95 39.66 39.66 39.66 37.71 624 624 624 4656
0.08165 555.60 555.60 555.60 576.37 36.70 36.70 36.70 35.51 720 720 720 4944
0.08675 632.37 632.37 632.37 592.77 37.73 37.73 37.73 35.41 712 712 712 5184
0.09185 549.54 549.54 549.54 562.98 35.46 35.46 35.46 35.08 736 736 736 5616
0.09696 527.75 527.75 527.75 511.55 35.80 35.80 35.80 33.95 776 776 776 5376
0.10206 507.42 507.42 507.42 506.80 34.90 34.90 34.90 34.08 768 768 768 5304
0.10716 432.18 432.18 432.18 467.23 30.20 30.20 30.20 30.69 840 840 840 6000
0.11226 437.84 437.84 437.84 444.73 32.33 32.33 32.33 30.78 776 776 776 5832
0.11737 414.60 414.60 414.60 404.18 29.53 29.53 29.53 28.14 832 832 832 6024
0.12247 428.34 428.34 428.34 420.72 31.47 31.47 31.47 29.91 848 848 848 6024
0.12757 391.50 391.50 391.50 372.34 29.49 29.49 29.49 27.21 872 872 872 6216
0.13268 389.80 389.80 389.80 376.72 29.17 29.17 29.17 27.42 856 856 856 6264
0.13778 369.00 369.00 369.00 347.90 28.50 28.50 28.50 25.51 872 872 872 6432
0.14288 363.39 363.39 363.39 349.65 28.17 28.17 28.17 25.72 904 904 904 6816
0.14799 351.23 351.23 351.23 332.86 24.87 24.87 24.87 23.34 944 944 944 6648
0.15309 316.15 316.15 316.15 313.91 22.66 22.66 22.66 22.53 792 792 792 6456
0.15819 317.14 317.14 317.14 310.28 22.87 22.87 22.87 22.16 1072 1072 1072 7080
0.16329 317.89 317.89 317.89 309.05 23.74 23.74 23.74 22.56 840 840 840 6888
0.16840 305.30 305.30 305.30 290.91 22.33 22.33 22.33 20.55 1080 1080 1080 7296
0.17350 301.24 301.24 301.24 297.38 21.60 21.60 21.60 21.14 960 960 960 7176
0.17860 304.41 304.41 304.41 297.34 22.30 22.30 22.30 21.01 992 992 992 7224
0.18371 284.99 284.99 284.99 292.89 20.67 20.67 20.67 20.68 1056 1056 1056 7584
0.18881 296.36 296.36 296.36 288.22 20.86 20.86 20.86 20.10 968 968 968 7440
0.19391 282.72 282.72 282.72 280.63 19.84 19.84 19.84 19.25 1120 1120 1120 7992
0.19902 294.79 294.79 294.79 282.08 20.89 20.89 20.89 19.22 1056 1056 1056 7680
0.20412 271.60 271.60 271.60 258.90 18.98 18.98 18.98 17.29 1000 1000 1000 7344
0.20922 260.16 260.16 260.16 260.41 18.10 18.10 18.10 17.68 1104 1104 1104 8136
0.21432 261.10 261.10 261.10 260.35 17.46 17.46 17.46 17.03 1096 1096 1096 8064
0.21943 244.12 244.12 244.12 250.25 16.34 16.34 16.34 16.37 1120 1120 1120 8112
0.22453 253.72 253.72 253.72 253.65 16.52 16.52 16.52 15.99 1088 1088 1088 8064
0.22963 259.34 259.34 259.34 255.49 17.71 17.71 17.71 16.72 1168 1168 1168 8400
0.23474 244.52 244.52 244.52 238.49 16.00 16.00 16.00 15.30 1144 1144 1144 8376
0.23984 230.51 230.51 230.51 233.60 15.04 15.04 15.04 14.70 1168 1168 1168 8400
0.24494 217.82 217.82 217.82 221.93 13.34 13.34 13.34 13.52 1248 1248 1248 9144
0.25004 220.85 220.85 220.85 220.15 13.46 13.46 13.46 13.45 1136 1136 1136 8328
0.25515 207.79 207.79 207.79 207.97 12.63 12.63 12.63 12.44 1120 1120 1120 8520
0.26025 196.57 196.57 196.57 200.33 12.38 12.38 12.38 12.32 1168 1168 1168 8496
0.26535 203.42 203.42 203.42 199.91 12.04 12.04 12.04 11.73 1208 1208 1208 9024
0.27046 202.13 202.13 202.13 206.05 12.25 12.25 12.25 12.23 1320 1320 1320 9552
0.27556 180.98 180.98 180.98 175.94 10.45 10.45 10.45 9.96 1248 1248 1248 8976
0.28066 177.56 177.56 177.56 172.81 10.59 10.59 10.59 9.94 1168 1168 1168 9096
0.28577 174.90 174.90 174.90 175.97 9.67 9.67 9.67 9.81 1328 1328 1328 9144
0.29087 163.86 163.86 163.86 174.16 9.12 9.12 9.12 9.56 1144 1144 1144 9144
0.29597 160.11 160.11 160.11 160.03 8.47 8.47 8.47 8.42 1432 1432 1432 9744
0.30107 155.75 155.75 155.75 156.72 8.05 8.05 8.05 7.91 1240 1240 1240 9528
0.30618 158.92 158.92 158.92 152.31 8.27 8.27 8.27 7.62 1232 1232 1232 8976
$$
For inline graphs use a Java browser
Average F (d1 d2 d3) + overall average: 343.50 343.50 343.50 336.58
number A-AX reflections less than 30.0 degrees from dir1 53296
number B-AX reflections less than 30.0 degrees from dir2 53296
number C-AX reflections less than 30.0 degrees from dir3 53296
number overall reflections 388488
TRUNCATE: Normal termination Times: User: 0.9s System: 0.0s Elapsed: 0:02
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Generated for you by baubles 0.0.8 on Tue Dec 28 12:00:52 2010