Generate File TITLE: Raw data wedge from overlaps_1_###.img 1 to 100 at lambda= 0.979725
Crystal Identifier: overlaps_1
*** 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 2.0A)
1 0.00 0.00 0.00 250.0 1.000 -3 -2 0.00 0.00 0.070 0.2 149 5421 1 1154 5 28.1 0.4 0.018 10 0.5
2 0.00 0.00 0.00 250.1 1.000 8 -8 0.00 0.00 0.062 0.3 159 5381 0 1118 9 20.0 0.3 0.101 8 0.9
3 0.00 0.00 0.00 250.0 1.000 -1 -2 0.00 0.00 0.052 0.2 99 5634 1 1200 13 23.0 0.4 0.240 8 1.0
4 0.00 0.00 0.00 250.1 1.000 -1 -2 0.00 0.00 0.051 0.2 84 5621 1 1174 13 25.5 0.4 0.059 2 0.0
5 0.00 0.00 0.00 250.1 1.000 -1 1 0.00 0.00 0.043 0.2 103 5592 1 1154 10 22.6 0.4 0.031 2 0.5
6 0.00 0.00 0.00 250.1 1.000 0 -2 0.00 0.00 0.023 0.2 107 5559 0 1156 8 26.9 0.3 0.016 6 0.7
7 0.00 0.00 0.00 250.0 1.000 -2 1 0.00 0.00 0.056 0.1 110 5526 1 1212 5 26.5 0.3 0.017 8 0.8
8 0.00 -0.01 0.00 250.1 1.000 0 4 0.00 0.00 0.060 0.3 114 5522 0 1167 0 22.1 0.3 0.141 8 1.0
9 0.01 0.00 0.00 250.1 1.000 7 1 0.00 0.00 0.047 0.3 122 5482 0 1146 9 21.1 0.3 0.027 10 0.7
10 0.00 0.00 -0.01 250.0 1.000 2 1 0.00 0.00 0.061 0.1 109 5462 0 1152 5 17.4 0.4 0.021 6 0.3
RESULTS OF POSTREFINEMENT
30 successive pairs of images will be used
Each image will have its own missetting angles
Initial cell parameters 78.312 78.312 243.200 90.00 90.00 120.00
Initial missetting angles 0.010 -0.003 0.001
The following cell parameters are being refined:
Beam parameters are being refined
Input values (degrees): mosaic spread (EPS) 0.791 horizontal divergence (DIVH) 0.000 vertical divergence (DIVV) 0.000
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
1 Post refinement was not performed for this image
2 0.01 0.01 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.85 0.00 0.00 0.047 186
sds PSIY 0.01 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 0.01 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.85 0.00 0.00 0.049 350
sds PSIY 0.01 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.84 0.00 0.00 0.055 507
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
5 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.84 0.00 0.00 0.056 683
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
6 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.057 864
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
7 0.00 -0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.057 1047
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
8 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.057 1214
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
9 0.01 0.01 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.057 1398
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
10 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.057 1566
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
*** 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 2.0A)
11 0.00 0.00 -0.01 250.0 1.000 2 4 0.00 0.00 0.057 0.2 140 5531 0 1110 6 34.3 0.3 0.037 16 2.0
12 -0.01 0.00 0.00 250.0 1.000 -5 -1 0.00 0.00 0.031 0.3 133 5492 1 1130 1 26.9 0.3 0.057 22 2.1
13 0.00 0.00 0.01 250.1 1.000 2 -5 0.00 0.00 0.043 0.1 114 5433 0 1143 4 17.0 0.3 0.039 12 0.6
14 0.00 0.00 0.00 250.1 1.000 2 -6 0.00 0.00 0.053 0.3 131 5508 0 1174 10 25.5 0.3 0.071 22 1.0
15 0.00 0.00 -0.01 250.1 1.000 1 2 0.00 0.00 0.032 0.1 129 5455 0 1153 5 16.8 0.3 0.056 12 0.8
16 0.00 0.00 0.00 250.0 1.000 -1 -2 0.00 0.00 0.036 0.1 139 5437 0 1096 6 24.6 0.3 0.043 16 1.9
17 0.00 0.00 0.00 250.1 1.000 -4 1 0.00 0.00 0.072 0.4 128 5418 0 1129 3 23.0 0.2 0.112 18 1.2
18 0.00 -0.02 0.00 250.0 1.000 -4 -1 0.00 0.00 0.044 0.3 148 5345 0 1111 2 20.2 0.4 0.040 16 0.9
19 0.00 0.00 0.00 250.1 1.000 -1 -2 0.00 0.00 0.048 0.2 185 5381 0 1083 0 19.5 0.3 0.065 50 1.4
20 0.00 0.00 0.01 250.1 1.000 4 0 0.00 0.00 0.043 0.1 150 5407 0 1087 5 26.5 0.4 0.059 25 1.9
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
11 -0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.057 1729
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
12 0.00 0.01 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.057 1909
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
13 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.057 2070
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
14 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.057 2246
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
15 -0.01 0.01 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.056 2425
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
16 0.00 0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.057 2597
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
17 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.058 2774
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
18 -0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.057 2958
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
19 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.057 3132
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 0.00 0.00 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.058 3321
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
*** 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 2.0A)
21 0.00 0.00 0.01 250.1 1.000 4 2 0.00 0.00 0.050 0.2 160 5359 0 1098 1 27.6 0.4 0.020 26 1.2
22 0.00 0.00 -0.01 250.0 1.000 3 0 0.00 0.00 0.035 0.3 182 5316 0 1075 3 22.6 0.3 0.053 58 1.8
23 0.00 0.00 0.00 250.1 1.000 2 -2 0.00 0.00 0.030 0.1 131 5383 0 1051 0 33.9 0.3 0.057 26 2.8
24 0.00 0.00 0.00 250.0 1.000 1 -4 0.00 0.00 0.044 0.1 142 5417 0 1064 0 34.3 0.4 0.036 34 1.9
25 0.00 0.00 -0.01 250.0 1.000 0 0 0.00 0.00 0.050 0.1 174 5404 0 1122 5 35.0 0.3 0.026 62 2.4
26 -0.01 0.00 0.00 250.1 1.000 -3 -1 0.00 0.00 0.041 0.2 157 5329 0 1037 1 25.3 0.3 0.047 56 1.8
27 -0.01 -0.01 0.00 250.0 1.000 -3 7 0.00 0.00 0.046 0.2 170 5339 2 1051 1 20.3 2.6 0.036 81 1.1
28 0.00 0.00 0.00 250.1 1.000 0 -2 0.00 0.00 0.033 0.2 169 5340 0 1061 0 20.5 0.4 0.051 94 1.8
29 0.01 0.00 0.01 250.0 1.000 5 -4 0.00 0.00 0.047 0.2 164 5314 0 1039 2 19.9 0.4 0.040 122 1.3
30 0.00 0.00 0.00 250.1 1.000 4 -9 0.00 0.00 0.042 0.2 161 5367 0 1025 1 23.2 0.3 0.045 114 1.6
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
21 0.01 0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.058 3499
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.058 3677
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
23 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.058 3847
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
24 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.058 4032
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
25 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.058 4212
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
26 0.00 0.01 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.058 4389
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.059 4553
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
28 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.059 4733
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
29 0.00 -0.01 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.059 4912
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
30 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.059 5091
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
*** 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 2.0A)
31 0.00 0.00 0.00 250.1 1.000 2 -1 0.00 0.00 0.025 0.3 165 5303 0 1038 2 22.2 0.3 0.068 110 2.1
32 0.00 0.00 0.00 250.1 1.000 -2 1 0.00 0.00 0.070 0.2 189 5279 0 1007 1 26.0 0.4 0.041 128 1.6
33 0.00 0.00 0.01 250.1 1.000 5 6 0.00 0.00 0.080 0.2 167 5304 1 980 1 22.7 0.4 0.086 68 1.4
34 0.00 0.00 0.00 250.1 1.000 0 5 0.00 0.00 0.045 0.3 178 5271 2 954 2 32.9 0.4 0.020 62 1.5
35 0.00 0.00 0.00 250.1 1.000 1 3 0.00 0.00 0.060 0.1 173 5252 2 1030 2 25.2 0.4 0.052 54 1.4
36 0.00 0.00 0.00 250.1 1.000 8 10 0.00 0.00 0.073 0.2 161 5246 0 978 0 26.5 0.3 0.052 48 1.9
37 0.00 0.00 0.00 250.0 1.000 -2 4 0.00 0.00 0.047 0.3 167 5269 0 1007 0 23.7 0.4 0.061 36 1.7
38 0.00 0.00 0.01 250.1 1.000 -1 0 0.00 0.00 0.061 0.2 178 5218 0 934 0 24.5 0.4 0.044 48 1.5
39 0.00 0.00 -0.01 250.0 1.000 5 1 0.00 0.00 0.041 0.1 154 5201 0 940 0 21.4 0.4 0.054 26 1.6
40 0.00 0.00 -0.01 250.1 1.000 2 -1 0.00 0.00 0.058 0.1 169 5203 0 1005 0 26.4 0.4 0.025 20 1.6
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
31 0.00 0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.059 5270
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
32 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.059 5249
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
33 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.059 5258
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
34 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.059 5273
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
35 0.00 0.00 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5276
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
36 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5280
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
37 0.00 0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5286
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
38 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5291
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
39 0.00 -0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5275
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
40 -0.01 -0.02 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5296
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
*** 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 2.0A)
41 0.00 0.00 0.00 250.1 1.000 0 -1 0.00 0.00 0.044 0.1 179 5156 0 931 0 27.6 0.4 0.046 34 1.2
42 -0.01 0.00 0.00 250.0 1.000 -4 1 0.00 0.00 0.049 0.1 192 5132 0 894 1 25.4 0.4 0.064 24 1.9
43 0.00 0.00 0.00 250.1 1.000 2 -5 0.00 0.00 0.041 0.2 175 5084 1 910 1 24.0 0.4 0.056 18 1.4
44 0.00 0.00 0.01 250.1 1.000 3 0 0.00 0.00 0.069 0.2 152 5100 0 930 1 32.4 0.4 0.025 18 1.8
45 0.00 0.00 -0.01 250.1 1.000 3 1 0.00 0.00 0.038 0.2 182 5046 0 868 3 25.8 0.3 0.081 22 1.6
46 0.00 0.00 0.01 250.1 1.000 1 -2 0.00 0.00 0.061 0.1 171 5017 0 918 3 28.9 0.3 0.065 14 1.6
47 0.00 0.00 -0.01 250.0 1.000 5 -2 0.00 0.00 0.049 0.2 152 4933 0 791 1 23.2 0.3 0.059 8 1.2
48 0.00 0.00 0.01 250.0 1.000 -4 2 0.00 0.00 0.047 0.5 176 4862 0 800 0 32.6 -0.3 0.010 14 2.5
49 0.00 0.00 0.00 250.1 1.000 4 -2 0.00 0.00 0.052 0.2 148 4768 0 739 0 28.5 0.3 0.025 18 0.9
50 0.00 0.00 0.00 250.1 1.000 1 -1 0.00 0.00 0.059 0.1 155 4708 0 760 0 29.2 0.3 0.036 8 0.6
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
41 0.00 0.00 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.059 5305
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
42 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5306
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
43 0.01 0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5326
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
44 0.00 -0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5323
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
45 0.00 0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5328
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
46 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5335
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
47 -0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5334
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
48 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5328
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
49 -0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5321
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
50 0.00 0.01 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5305
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
*** 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 2.0A)
51 0.00 0.00 0.02 250.1 1.000 -4 2 0.00 0.00 0.045 0.1 155 4559 0 703 0 23.9 0.2 0.038 12 0.5
52 0.00 0.00 -0.01 250.1 1.000 -6 0 0.00 0.00 0.071 0.3 158 4461 0 684 0 34.5 0.3 0.014 10 1.8
53 0.00 0.00 -0.01 250.1 1.000 -3 0 0.00 0.00 0.064 0.1 145 4330 1 660 0 28.5 0.3 0.121 8 1.5
54 0.00 0.00 0.01 250.0 1.000 -2 0 0.00 0.00 0.063 0.1 170 4168 1 676 0 27.1 0.2 0.052 6 1.0
55 0.00 0.00 0.00 250.0 1.000 -2 6 0.00 0.00 0.050 0.3 149 4034 0 642 1 24.4 0.2 0.241 4 3.3
56 0.00 0.00 0.01 250.1 1.000 3 8 0.00 0.00 0.072 0.4 163 3836 0 595 0 25.1 0.3 0.024 16 1.3
57 -0.01 -0.01 0.00 250.1 1.000 -7 5 0.00 0.00 0.058 0.1 142 3651 0 605 0 29.1 0.3 0.129 10 1.5
58 0.00 0.00 -0.01 250.1 1.000 -2 6 0.00 0.00 0.036 0.4 91 3408 0 542 1 40.3 0.4 0.197 4 1.4
59 0.00 0.00 0.00 250.1 1.000 -4 8 0.00 0.00 0.073 0.4 101 3170 0 571 1 32.4 0.4 0.026 2 0.5
60 0.00 0.00 0.00 250.1 1.000 -4 2 0.00 0.00 0.040 0.2 100 3120 0 555 0 33.3 0.4 0.032 10 1.6
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
51 0.01 0.00 -0.03 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5305
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
52 0.00 -0.01 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5304
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
53 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5306
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
54 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.060 5274
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
55 0.02 0.01 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.061 5257
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
56 0.02 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.061 5280
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
57 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.062 5310
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
58 0.02 0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.062 5308
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
59 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.062 5288
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
60 0.01 0.00 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.063 5243
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
*** 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 2.0A)
61 0.00 0.00 0.00 250.1 1.000 3 1 0.00 0.00 0.029 0.2 83 3113 0 563 1 39.2 0.4 0.028 4 0.2
62 -0.01 0.00 0.01 250.0 1.000 -9 -4 0.00 0.00 0.068 0.3 99 3110 1 548 0 33.9 0.2 0.005 2 0.0
63 0.00 0.00 0.00 250.1 1.000 1 1 0.00 0.00 0.036 0.1 94 3116 2 524 2 32.5 0.3 0.102 4 0.5
64 0.00 0.00 0.00 250.0 1.000 5 -2 0.00 0.00 0.053 0.3 86 3134 1 520 4 34.5 0.3 0.013 2 0.3
65 0.00 0.00 0.00 250.1 1.000 3 -2 0.00 0.00 0.069 0.3 92 3152 1 529 1 42.0 0.3 0.000 0 0.0
66 0.00 0.00 0.00 250.1 1.000 1 2 0.00 0.00 0.077 0.2 83 3181 2 521 1 37.8 0.4 0.107 4 3.3
67 0.00 0.00 -0.01 250.1 1.000 4 2 0.00 0.00 0.065 0.3 87 3144 1 492 0 32.6 0.5 0.155 6 0.7
68 0.00 0.00 0.00 250.0 1.000 -4 0 0.00 0.00 0.059 0.2 67 3200 0 491 1 38.8 0.4 0.000 0 0.0
69 0.00 0.00 0.00 250.1 1.000 0 2 0.00 0.00 0.036 0.2 97 3167 0 491 0 42.2 0.4 0.358 2 1.4
70 0.00 0.00 -0.01 250.1 1.000 -1 -2 0.00 0.00 0.026 0.3 91 3143 0 450 0 51.3 0.4 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
61 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.063 5264
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
62 0.00 -0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.063 5223
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
63 0.00 -0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.063 5179
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
64 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.063 5134
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
65 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.064 5102
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
66 0.02 0.01 0.02 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.064 5057
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
67 -0.02 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.065 5031
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
68 0.01 0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.065 5000
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
69 -0.01 0.00 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.066 4964
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
70 -0.01 0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.066 4923
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
*** 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 2.0A)
71 0.00 0.00 0.00 250.1 1.000 -1 2 0.00 0.00 0.074 0.2 75 3114 0 489 1 21.3 0.4 0.309 2 0.4
72 0.00 0.00 -0.01 250.1 1.000 0 -2 0.00 0.00 0.051 0.2 82 3055 0 425 0 29.4 0.4 0.135 4 2.2
73 0.00 0.01 0.01 250.1 1.000 2 -2 0.00 0.00 0.095 0.3 60 3038 0 450 0 24.4 0.3 0.000 0 0.0
74 0.00 0.00 -0.01 250.1 1.000 2 3 0.00 0.00 0.078 0.2 66 2970 0 478 0 32.7 0.4 0.039 2 1.5
75 -0.01 0.00 0.01 250.1 1.000 -6 -1 0.00 0.00 0.058 0.2 57 2879 0 400 0 44.1 0.4 0.000 0 0.0
76 0.00 0.00 0.00 250.1 1.000 -2 -9 0.00 0.00 0.049 0.2 51 2773 0 415 0 43.9 0.4 0.000 0 0.0
77 0.00 0.00 0.00 250.0 1.000 -4 2 0.00 0.00 0.080 0.3 61 2627 0 443 1 34.7 0.4 -2.125 2 2.6
78 0.00 0.00 0.01 250.1 1.000 3 -4 0.00 0.00 0.099 0.2 56 2485 0 394 2 46.0 0.3 -2.667 2 0.7
79 0.00 0.00 0.00 250.1 1.000 11 1 0.00 0.00 0.065 0.3 36 2315 1 358 1 36.1 0.3 0.000 0 0.0
80 0.00 0.00 0.00 250.0 1.000 3 1 0.00 0.00 0.063 0.2 41 2121 0 365 1 59.7 0.3 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
71 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.067 4892
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
72 0.01 0.01 -0.02 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.068 4842
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
73 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.069 4846
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
74 0.00 0.00 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.071 4851
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
75 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.072 4840
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
76 0.02 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.072 4800
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
77 0.01 0.00 -0.02 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.073 4757
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
78 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.074 4704
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
79 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.075 4633
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
80 0.00 0.00 -0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.075 4572
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** 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 2.0A)
81 0.00 0.00 -0.01 250.1 1.000 4 1 0.00 0.00 0.156 0.2 30 1958 0 335 0 89.0 0.3 0.000 0 0.0
82 0.00 0.00 0.00 250.1 1.000 -3 3 0.00 0.00 0.069 0.4 38 1799 0 290 0 79.2 0.3 0.000 0 0.0
83 0.00 0.00 0.01 250.1 1.000 1 0 0.00 0.00 0.076 0.4 37 1691 1 314 0 85.8 0.2 0.000 0 0.0
84 0.00 0.00 0.00 250.1 1.000 -2 1 0.00 0.00 0.012 0.5 23 1554 0 253 0 74.4 0.4 0.000 0 0.0
85 0.00 0.00 0.00 250.1 1.000 -3 0 0.00 0.00 0.015 0.3 27 1430 0 233 0 80.7 0.4 0.000 0 0.0
86 0.00 0.00 0.00 250.1 1.000 1 4 0.00 0.00 0.016 0.5 29 1357 0 211 0 93.7 0.3 0.000 0 0.0
87 0.00 0.00 0.00 250.1 1.000 4 -1 0.00 0.00 0.032 0.7 28 1222 0 193 0 75.9 0.3 0.000 0 0.0
88 0.00 0.00 0.00 250.1 1.000 -5 2 0.00 0.00 0.022 0.5 43 1164 1 149 0 94.5 0.3 0.000 0 0.0
89 0.00 0.00 -0.01 250.1 1.000 2 1 0.00 0.00 0.025 0.4 32 1072 2 156 0 68.9 0.1 0.000 0 0.0
90 0.00 0.00 0.01 250.1 1.000 1 -1 0.00 0.00 0.015 0.4 35 1043 1 136 0 73.4 0.4 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
81 0.00 0.01 0.03 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.076 4593
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
82 0.00 0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.83 0.00 0.00 0.076 4594
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
83 -0.03 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.076 4580
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
84 0.01 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.076 4570
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
85 0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.82 0.00 0.00 0.075 4564
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
86 -0.01 0.00 0.02 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.074 4511
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
87 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.81 0.00 0.00 0.073 4452
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
88 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.073 4424
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
89 -0.01 0.01 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.80 0.00 0.00 0.071 4415
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
90 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.071 4410
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** 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 2.0A)
91 0.00 0.00 0.01 250.1 1.000 3 7 0.00 0.00 0.038 0.5 37 988 1 128 1 99.5 0.1 0.000 0 0.0
92 0.00 0.00 0.00 250.0 1.000 -4 4 0.00 0.00 0.014 0.4 45 980 0 96 1 90.4 0.2 0.000 0 0.0
93 0.00 0.00 0.00 250.1 1.000 0 6 0.00 0.00 0.019 0.4 41 994 2 123 0 138.3 -0.1 0.011 2 1.4
94 0.00 0.00 0.01 250.1 1.000 -1 -3 0.00 0.00 0.014 0.6 44 997 1 121 1 112.3 -0.1 0.012 2 1.6
95 0.00 0.00 0.00 250.1 1.000 1 -2 0.00 0.00 0.015 0.3 53 1009 1 109 1 76.1 0.6 0.000 0 0.0
96 0.00 0.00 0.00 250.0 1.000 0 6 0.00 0.00 0.013 0.3 51 1045 1 119 1 91.2 0.0 0.094 2 0.6
97 0.00 0.00 0.00 250.0 1.000 -5 2 0.00 0.00 0.014 0.4 51 1060 2 110 1 81.2 0.2 0.015 2 0.5
98 0.00 0.00 -0.01 250.1 1.000 4 1 0.00 0.00 0.031 0.4 53 1109 1 153 1 89.8 0.3 0.035 2 0.8
99 0.00 0.00 0.00 250.0 1.000 0 13 0.00 0.00 0.017 0.6 63 1156 0 169 1 82.5 0.2 0.067 2 0.9
100 0.00 0.00 0.00 250.1 1.000 2 1 0.00 0.00 0.016 0.3 51 1230 1 160 0 101.0 0.3 0.195 2 4.3
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
91 0.00 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.79 0.00 0.00 0.071 4387
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
92 0.01 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.78 0.00 0.00 0.070 4390
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
93 0.00 0.00 0.02 78.31 78.31 243.20 90.00 90.00 120.00 0.77 0.00 0.00 0.069 4417
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
94 -0.02 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.77 0.00 0.00 0.068 4431
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
95 -0.01 -0.01 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.76 0.00 0.00 0.068 4432
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
96 -0.01 0.00 0.00 78.31 78.31 243.20 90.00 90.00 120.00 0.75 0.00 0.00 0.068 4445
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
97 -0.01 -0.01 0.02 78.31 78.31 243.20 90.00 90.00 120.00 0.75 0.00 0.00 0.066 4465
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
98 -0.01 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.74 0.00 0.00 0.065 4460
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
99 0.00 0.00 0.02 78.31 78.31 243.20 90.00 90.00 120.00 0.73 0.00 0.00 0.064 4488
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
100 0.00 0.00 0.01 78.31 78.31 243.20 90.00 90.00 120.00 0.72 0.00 0.00 0.063 4495
sds PSIY 0.01 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
*** For information only. ***
PARTIALS INCLUDED IN POSITIONAL REFINEMENT AND PROFILES
=======================================================
Because there were rather few fully recorded reflections in the central region
of the first image, partials have been included both in the positional
refinement and in profile formation.
(The minimum number (eg 20) is set by keywords: REFINEMENT NREF 20 )
This is equivalent to including keywords:
REFINEMENT INCLUDE PARTIALS 0.50
PROFILE PARTIALS
*** Warning messages ***
EXCESSIVE NUMBER OF BADSPOTS
============================
At least some images have rather a lot of badspots (Maximum number 13)
They are rejected on the basis of:
1) Poor profile fit (PKRATIO >3, controlled by REJECTION PKRATIO).
2) Too large a BGRATIO (too much background variation, controlled by
REJECTION BGRATIO).
3) Too large a background gradient (controlled by REJECTION GRADMAX)
4) Intensity negative and more than 5 sigma.
Look at the list of badspots to see what category they fall under.
Poor profile fit is often the result of changes in ROFF, TOFF or CCOMEGA
between successive images when using the ADDPART option.
Very intense images can have unusually large gradients, GRADMAX may have to
be changed from the default
A pixel dump of the BADSPOTS can be obtained using REJECTION PLOT
if the reason for their rejection is not clear
AVERAGING OF STANDARD PROFILES
==============================
Profile averaging has been performed for some of the standard profiles.
If possible this should be avoided, eg by accumulating the profiles
over more images (BLOCK parameter on PROCESS keyword).
Do not attempt to process spots that are not really there !
If profiles are being averaged because the RMSBG is too high, but
this is because of diffuse scatter, it is best to increase the maximum
allowed RMSBG (default value 20.0): PROFILE RMSBG 25 (for example).
ERROR IN DETECTOR GAIN
======================
The ratio of the observed variation in background pixels to that
expected statistically (the BGRATIO) lies outside the range 0.9 to 1.1.
Actual values: minimum: 0.57 maximum: 0.63
The most likely explanation is that the GAIN of the detector is incorrect.
The current GAIN is 0.22 but the observed BGRATIO suggests it should be
set to 0.08.
NOTE however that diffuse scatter can lead to an increased value of BGRATIO
even when the gain is correct.
Since the gain for any scanner should remain constant, it should be worked out
for a crystal giving strong diffraction and "clean" spots (ie no disorder or
diffuse scatter)and kept at this value.
Processing data with an incorrect gain will result in a systematic
overestimate of very weak reflections and incorrect standard deviations.
**** IMPORTANT ****
=======================
PIXELS IN CENTRE OF DETECTOR WITH VALUES OF LESS THAN (OR EQUAL TO) 0
========================================================================
Spots with pixel values less than (or equal to) 0 in the measurement box
(in the peak or background) have been found in the central region of the
detector (within 105mm of the direct beam position). These pixels are assumed to
be in the inactive area of the detector.
(The pixel value is set with keyword NULLPIX, and assigning a non-zero value
for NULLPIX can be used to reject spots that lie behind the backstop shadow).
If this is happening because the X-ray background is extremely low, then the
program may be incorrectly rejecting some spots.
You should check if this is indeed the case using the "pick" menu option of
the X-window graphics to inspect the image.
To avoid rejecting spots, use the keyword BIAS to add a constant to all pixel
values. The adc offset will also automatically be adjusted, do NOT reset it
with an ADCOFFSET keyword.
In addition, reduce RMAX or RSCAN (LIMITS keyword) to ensure that no spots are
predicted which have any part of their measurement box outside the scanned area.
ALL SPOTS CONTAINING A PIXEL WITH A VALUE LESS THAN OR EQUAL TO 0 WILL
BE REJECTED UNLESS "BIAS" IS SET.
Refined detector parameters:
Post refinement:
Elven plots: