Generate File TITLE: Processing data (images 4-13) collected on 9.6 with aucn soak Crystal Identifier: dmsoaucn_2 *** WARNING *** No attempt will be made to measure overloaded reflections Use keywords PROFILE OVERLOAD to estimate overloads by profile fitting IMAGE CCX CCY CCOM DIST YSCALE TILT TWIST ROFF TOFF RESID WRESID FULL PART OVRL NEG BAD I/SIGI I/SIGI Rsym Nsym SDRAT overall (at 3.0A) 5 -0.59 -1.47 0.09 419.1 1.000 -18 -11 0.11 0.07 0.025 1.8 1612 28 0 48 0 43.4 21.6 0.046 256 2.3 6 -0.58 -1.46 0.08 419.2 1.000 -19 -19 0.14 0.10 0.026 1.8 1532 25 0 43 0 44.3 20.5 0.035 148 1.9 7 -0.58 -1.47 0.11 419.3 1.000 -20 -14 0.10 0.09 0.022 1.6 1541 29 0 41 1 43.9 19.9 0.045 132 2.4 8 -0.59 -1.47 0.15 419.1 1.000 -17 -10 0.11 0.05 0.026 1.9 1596 25 0 50 0 38.1 14.6 0.053 216 2.6 9 -0.60 -1.47 0.11 419.1 1.000 -14 -10 0.15 0.10 0.035 2.0 1531 16 0 55 1 39.0 15.0 0.050 158 2.1 10 -0.61 -1.47 0.11 419.3 1.000 -16 -14 0.07 0.10 0.024 1.6 1347 198 0 48 0 35.3 12.8 0.063 142 1.9 RESULTS OF POSTREFINEMENT 4 successive pairs of images will be used Each image will have its own missetting angles Initial cell parameters 88.910 88.910 229.220 90.00 90.00 90.00 Initial missetting angles 0.070 -0.200 -0.300 The following cell parameters are being refined: A,C Beam parameters are being refined Input values (degrees): Mosaic spread 0.020 Horizontal divergence 0.120 Vertical divergence 0.020 Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA EPS DIVH DIVV Resid NR 5 0.07 -0.20 -0.30 88.91 88.91 229.21 90.00 90.00 90.00 0.00 0.12 0.02 0.008 536 sds PSIY 0.00 PSIZ 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 0.07 -0.20 -0.31 88.91 88.91 229.21 90.00 90.00 90.00 0.00 0.12 0.02 0.008 536 sds PSIY 0.00 PSIZ 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 0.07 -0.20 -0.29 88.91 88.91 229.21 90.00 90.00 90.00 0.00 0.12 0.02 0.008 536 sds PSIY 0.00 PSIZ 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 0.07 -0.19 -0.29 88.91 88.91 229.21 90.00 90.00 90.00 0.00 0.12 0.02 0.008 536 sds PSIY 0.00 PSIZ 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 0.07 -0.19 -0.28 88.90 88.90 229.21 90.00 90.00 90.00 0.00 0.12 0.02 0.008 541 sds PSIY 0.00 PSIZ 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 Post refinement was not performed for this image *** Warning messages *** LARGE WEIGHTED RESIDUAL ======================= The weighted residual is rather large (it should be unity, actual maximum value 2.03). This is usually due to poor cell parameters..check these and possibly try post-refinement