Generate File TITLE: Raw data wedge from Pin4_3_#####.img 1 to 70 at lambda= 0.976484
Crystal Identifier: Pin4_3
*** 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 1.2A)
1 -0.01 0.00 0.02 201.4 1.000 8 -2 0.00 0.00 0.046 0.9 109 4549 13 607 7 39.6 0.9 0.000 0 0.0
2 0.00 -0.01 0.01 201.4 1.000 10 -2 0.00 0.00 0.047 0.8 111 4459 5 609 5 33.9 1.3 0.000 0 0.0
3 0.00 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.044 0.9 127 4338 12 571 8 34.3 0.6 0.000 0 0.0
4 0.00 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.054 1.0 159 4321 5 529 5 34.1 0.8 0.000 0 0.0
5 -0.01 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.040 0.8 164 4317 13 529 8 35.8 1.1 0.000 0 0.0
6 -0.01 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.042 0.9 171 4332 11 536 13 34.2 0.6 0.000 0 0.0
7 0.00 0.00 -0.00 201.4 1.000 10 -2 0.00 0.00 0.041 0.9 151 4287 19 516 14 32.9 0.7 0.000 0 0.0
8 -0.01 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.040 0.9 171 4286 12 543 6 34.6 1.0 0.000 0 0.0
9 -0.01 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.040 0.9 175 4332 15 581 8 37.3 0.8 0.000 0 0.0
10 -0.01 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.043 0.9 175 4325 15 571 9 36.3 1.2 0.000 0 0.0
11 -0.02 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.043 0.9 143 4334 13 570 5 36.3 0.8 0.000 0 0.0
12 -0.01 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.038 0.9 145 4345 9 599 7 32.5 0.9 0.000 0 0.0
13 -0.01 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.043 0.9 143 4333 11 526 5 33.8 0.9 0.000 0 0.0
14 -0.01 0.00 -0.00 201.4 1.000 9 -2 0.00 0.00 0.040 1.0 154 4354 8 609 8 36.3 0.9 0.000 0 0.0
15 -0.01 0.00 -0.00 201.4 1.000 8 -2 0.00 0.00 0.044 0.9 135 4356 10 590 5 38.0 0.8 0.000 0 0.0
16 -0.01 0.00 -0.00 201.3 1.000 8 -2 0.00 0.00 0.040 0.9 145 4346 15 604 7 31.9 0.1 0.000 0 0.0
17 -0.01 0.00 -0.00 201.3 1.000 8 -2 0.00 0.00 0.042 0.9 161 4338 5 616 9 33.2 0.5 0.000 0 0.0
18 -0.01 0.00 -0.00 201.3 1.000 8 -2 0.00 0.00 0.039 0.8 160 4353 9 600 7 30.8 0.9 0.000 0 0.0
19 -0.02 0.00 -0.00 201.3 1.000 8 -2 0.00 0.00 0.043 0.9 139 4353 9 596 7 33.7 0.9 0.000 0 0.0
20 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.039 0.9 136 4375 9 612 11 37.6 0.3 0.000 0 0.0
21 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.041 1.0 137 4378 12 610 7 34.4 0.2 0.000 0 0.0
22 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.040 0.9 137 4427 6 636 10 35.1 0.6 0.000 0 0.0
23 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.049 1.0 113 4460 12 608 6 28.5 0.2 0.000 0 0.0
24 -0.02 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.041 0.8 117 4469 12 644 10 31.4 0.5 0.000 0 0.0
25 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.041 0.9 128 4426 10 648 8 36.0 0.7 0.000 0 0.0
26 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.042 0.8 108 4464 11 661 6 31.1 0.9 0.000 0 0.0
27 -0.01 0.00 -0.00 201.3 1.000 8 -1 0.00 0.00 0.042 0.9 118 4491 10 701 7 31.4 0.4 0.000 0 0.0
28 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.040 0.9 122 4456 6 703 4 31.2 0.6 0.000 0 0.0
29 -0.02 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.040 0.9 110 4460 7 684 14 33.9 1.0 0.000 0 0.0
30 0.00 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.046 0.9 105 4523 9 697 8 37.2 0.6 0.000 0 0.0
31 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.039 0.8 99 4522 15 712 4 35.1 0.6 0.000 0 0.0
32 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.044 0.8 95 4538 12 700 10 36.4 0.6 0.000 0 0.0
33 -0.02 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.040 0.9 95 4546 4 669 9 31.8 0.8 0.000 0 0.0
34 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.039 0.8 92 4602 13 721 6 31.2 0.6 0.000 0 0.0
35 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.037 0.9 88 4586 8 725 2 37.9 0.5 0.000 0 0.0
36 0.00 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.044 0.9 71 4617 10 738 5 35.0 0.7 0.000 0 0.0
37 -0.01 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.040 0.8 90 4576 12 715 6 33.0 0.5 0.000 0 0.0
38 0.00 0.00 -0.00 201.3 1.000 8 0 0.00 0.00 0.041 0.7 81 4605 14 715 5 38.1 0.7 0.000 0 0.0
39 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.043 0.8 79 4633 8 705 8 33.4 0.9 0.000 0 0.0
40 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.040 0.8 74 4626 9 790 5 38.0 0.5 0.000 0 0.0
RESULTS OF POSTREFINEMENT
3 successive pairs of images will be used
Each image will have its own missetting angles
Initial cell parameters 78.962 78.962 37.119 90.00 90.00 90.00
Initial missetting angles 0.030 -0.047 0.117
Cell parameters are not refined
Beam parameters are being refined
Input values (degrees): mosaic spread (EPS) 0.931 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 0.04 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.89 0.00 0.00 0.048 631
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
3 0.04 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.053 1343
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
4 0.04 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.054 2094
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
5 0.03 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.056 2143
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
6 0.02 -0.06 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.056 2194
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
7 0.03 -0.05 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.056 2195
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
8 0.02 -0.05 0.11 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.056 2166
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
9 0.02 -0.05 0.11 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.054 2114
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
10 0.02 -0.05 0.12 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.056 2106
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
11 0.01 -0.04 0.11 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.058 2148
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
12 0.01 -0.04 0.11 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.056 2174
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
13 0.01 -0.04 0.10 78.96 78.96 37.12 90.00 90.00 90.00 0.87 0.00 0.00 0.056 2227
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
14 0.02 -0.04 0.10 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.055 2234
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
15 0.01 -0.03 0.10 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.057 2273
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
16 0.01 -0.03 0.10 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.057 2263
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
17 -0.00 -0.03 0.09 78.96 78.96 37.12 90.00 90.00 90.00 0.88 0.00 0.00 0.057 2282
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
18 -0.00 -0.02 0.09 78.96 78.96 37.12 90.00 90.00 90.00 0.89 0.00 0.00 0.057 2266
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
19 0.00 -0.02 0.09 78.96 78.96 37.12 90.00 90.00 90.00 0.89 0.00 0.00 0.056 2234
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
20 -0.01 -0.01 0.08 78.96 78.96 37.12 90.00 90.00 90.00 0.89 0.00 0.00 0.056 2219
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
21 -0.02 -0.01 0.08 78.96 78.96 37.12 90.00 90.00 90.00 0.90 0.00 0.00 0.056 2239
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
22 -0.02 -0.01 0.07 78.96 78.96 37.12 90.00 90.00 90.00 0.90 0.00 0.00 0.057 2260
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
23 -0.01 -0.01 0.07 78.96 78.96 37.12 90.00 90.00 90.00 0.90 0.00 0.00 0.057 2277
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
24 -0.02 -0.00 0.07 78.96 78.96 37.12 90.00 90.00 90.00 0.91 0.00 0.00 0.058 2303
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
25 -0.02 0.00 0.06 78.96 78.96 37.12 90.00 90.00 90.00 0.91 0.00 0.00 0.058 2314
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
26 -0.01 0.00 0.07 78.96 78.96 37.12 90.00 90.00 90.00 0.91 0.00 0.00 0.057 2328
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
27 -0.01 0.00 0.06 78.96 78.96 37.12 90.00 90.00 90.00 0.91 0.00 0.00 0.057 2338
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
28 -0.03 0.01 0.05 78.96 78.96 37.12 90.00 90.00 90.00 0.92 0.00 0.00 0.056 2309
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
29 -0.02 0.02 0.06 78.96 78.96 37.12 90.00 90.00 90.00 0.92 0.00 0.00 0.055 2250
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
30 -0.03 0.02 0.04 78.96 78.96 37.12 90.00 90.00 90.00 0.93 0.00 0.00 0.058 2225
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
31 -0.04 0.03 0.04 78.96 78.96 37.12 90.00 90.00 90.00 0.93 0.00 0.00 0.060 2301
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
32 -0.04 0.03 0.04 78.96 78.96 37.12 90.00 90.00 90.00 0.93 0.00 0.00 0.061 2299
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
33 -0.04 0.04 0.04 78.96 78.96 37.12 90.00 90.00 90.00 0.94 0.00 0.00 0.059 2301
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
34 -0.03 0.04 0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.94 0.00 0.00 0.062 2298
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
35 -0.04 0.04 0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.062 2294
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
36 -0.04 0.05 0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.063 2292
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
37 -0.04 0.05 0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.059 2284
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
38 -0.04 0.05 0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.059 2242
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
39 -0.04 0.05 0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.059 2242
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
40 -0.04 0.06 0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.060 2248
sds PSIY 0.00 PSIZ 0.00 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 1.2A)
41 -0.02 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.043 0.9 77 4584 11 669 4 40.7 0.8 0.000 0 0.0
42 0.00 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.041 0.8 72 4656 8 691 3 35.2 0.5 0.000 0 0.0
43 0.00 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.039 0.8 62 4617 14 670 2 36.2 0.3 0.000 0 0.0
44 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.039 0.8 63 4657 14 723 5 32.6 0.5 0.000 0 0.0
45 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.043 0.9 72 4636 19 707 3 36.5 0.7 0.000 0 0.0
46 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.037 0.8 71 4635 14 751 4 34.7 0.6 0.000 0 0.0
47 0.00 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.042 0.7 59 4702 15 737 1 41.2 0.8 0.000 0 0.0
48 0.00 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.042 0.9 59 4674 17 715 5 43.8 0.5 0.000 0 0.0
49 -0.01 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.043 0.9 69 4673 10 767 3 37.4 0.7 0.000 0 0.0
50 0.00 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.047 0.8 66 4659 16 723 3 39.3 1.0 0.000 0 0.0
51 0.00 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.041 0.9 71 4652 15 750 3 38.1 0.5 0.000 0 0.0
52 -0.02 0.00 -0.00 201.3 1.000 8 1 0.00 0.00 0.044 0.8 74 4644 18 717 2 41.6 0.8 0.000 0 0.0
53 0.00 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.046 0.9 45 4698 14 769 5 46.5 1.0 0.000 0 0.0
54 0.00 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.047 0.8 62 4737 10 778 3 34.8 0.2 0.000 0 0.0
55 0.00 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.043 0.9 54 4636 11 717 3 39.0 0.3 0.000 0 0.0
56 -0.01 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.041 0.9 59 4671 7 755 2 31.6 0.6 0.000 0 0.0
57 -0.01 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.043 0.9 45 4683 12 761 2 39.1 0.9 0.000 0 0.0
58 -0.01 0.00 -0.00 201.3 1.000 8 2 0.00 0.00 0.046 1.0 61 4653 8 769 6 34.6 0.9 0.000 0 0.0
59 -0.01 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.048 0.8 60 4700 13 791 4 41.6 0.6 0.000 0 0.0
60 -0.01 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.042 0.9 69 4656 14 785 4 40.3 0.5 0.000 0 0.0
61 -0.01 0.01 -0.00 201.3 1.000 7 2 0.00 0.00 0.050 0.9 57 4671 7 797 3 36.7 0.6 0.000 0 0.0
62 -0.01 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.041 0.9 81 4612 15 717 3 38.3 0.9 0.000 0 0.0
63 -0.01 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.047 1.0 66 4672 13 743 2 42.0 0.7 0.000 0 0.0
64 -0.01 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.049 0.9 61 4622 7 779 2 36.7 0.5 0.000 0 0.0
65 -0.01 -0.01 -0.00 201.3 1.000 7 3 0.00 0.00 0.045 0.9 78 4642 12 777 2 31.1 0.9 0.000 0 0.0
66 0.00 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.051 1.0 78 4631 10 819 2 37.8 1.2 0.000 0 0.0
67 0.00 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.044 0.7 88 4566 17 722 6 35.9 1.0 0.000 0 0.0
68 -0.01 0.00 0.00 201.3 1.000 7 2 0.00 0.00 0.042 0.9 79 4600 14 756 4 38.2 0.6 0.000 0 0.0
69 -0.01 0.00 0.00 201.3 1.000 7 2 0.00 0.00 0.045 0.9 91 4604 11 725 3 37.6 1.0 0.000 0 0.0
70 0.00 0.00 -0.00 201.3 1.000 7 2 0.00 0.00 0.051 1.0 69 4584 10 744 3 40.2 1.0 0.000 0 0.0
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
41 -0.05 0.06 0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2237
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
42 -0.05 0.06 0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.058 2218
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
43 -0.04 0.06 0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.060 2206
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
44 -0.05 0.07 0.00 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.063 2206
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
45 -0.05 0.07 0.00 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.062 2210
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
46 -0.06 0.08 -0.00 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.062 2220
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
47 -0.06 0.08 -0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.060 2242
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
48 -0.05 0.07 -0.00 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.060 2212
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
49 -0.05 0.08 -0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2183
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
50 -0.05 0.09 -0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.062 2198
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
51 -0.05 0.08 -0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.059 2213
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
52 -0.05 0.09 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.98 0.00 0.00 0.060 2166
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
53 -0.06 0.10 -0.01 78.96 78.96 37.12 90.00 90.00 90.00 0.98 0.00 0.00 0.060 2137
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
54 -0.06 0.10 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.98 0.00 0.00 0.059 2182
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
55 -0.06 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.98 0.00 0.00 0.060 2183
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
56 -0.07 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.98 0.00 0.00 0.059 2125
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
57 -0.06 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.98 0.00 0.00 0.060 2133
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
58 -0.06 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.058 2194
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
59 -0.06 0.11 -0.02 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.058 2225
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
60 -0.07 0.12 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.058 2191
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
61 -0.06 0.11 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.060 2197
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
62 -0.07 0.13 -0.04 78.96 78.96 37.12 90.00 90.00 90.00 0.97 0.00 0.00 0.061 2171
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
63 -0.07 0.13 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.062 2134
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
64 -0.07 0.13 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.062 2115
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
65 -0.08 0.14 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.061 2144
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
66 -0.08 0.14 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.96 0.00 0.00 0.059 2168
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
67 -0.08 0.15 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.059 2130
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
68 -0.08 0.15 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.058 2105
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
69 -0.08 0.15 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.95 0.00 0.00 0.058 2139
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
70 -0.08 0.15 -0.03 78.96 78.96 37.12 90.00 90.00 90.00 0.94 0.00 0.00 0.060 2128
sds PSIY 0.00 PSIZ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00
*** Warning messages ***
There are no SERIOUS problems.
*** PROBLEMS WORTH CONSIDERING ***
==================================
The following warnings suggest that the processing might be improved
if appropriate action is taken.
EXCESSIVE NUMBER OF BADSPOTS
============================
At least some images have rather a lot of badspots (Maximum number 14)
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.
Not defining the backstop shadow can give large background plane gradients.
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
POOR PROFILES IN SOME AREAS
===========================
For 4 profiles the correlation coefficient with the central profile is less than 0.5.
Smallest correlation coefficient is 0.38
Possible reasons are:
1) Very weak diffraction (consider cutting back the resolution)
2) Errors in cell parameters (check DELX, DELY for the standard profiles).
3) Genuine variation due to high obliquity (for example).
4) Presence of zingers or spots from an ice or salt crystal which are much
stronger than the protein spots. Sometimes these can be rejected using
the PROFILE CUTOFF keywords.
A low correlation does NOT necessarily mean that the processing needs to be changed.
The image number, profile box number and correlation coefficient for
up to the first 6 occurences are:
ID BOX CORRLN ID BOX CORRLN ID BOX CORRLN ID BOX CORRLN
1 16 0.49 1 22 0.40 41 5 0.50 41 10 0.38
*** THE FOLLOWING ARE MAINLY FOR INFORMATION ***
================================================
In some cases it may be possible to change the processing to eliminate
some of these warnings.
SPOT OVERLAP
============
Adjacent spots overlap. This will produce systematic errors in the intensities.
Note that this warning will arise even if only one pair of spots in
one area of the detector overlap. Look at the standard profiles to see how
serious the overlap is.
The minimum allowed spot separation (SEPARATION keyword) was 0.9 0.9mm.
The actual spot size determined by the mask optimisation is 0.9 by 0.9mm
in the centre of the image and the largest spot size is 1.9 by 1.7mm.
The separation given should be at least as large as the spot size
in the centre of the image (keyword SEPARATION).
Check standard profiles carefully to ensure that the optimisation of the
raster parameters has worked correctly.
The effective size of the spots can be controlled by PROFILE TOLERANCE
keywords. If the peak regions look too large (ie they include too much of the
tails of the spot), try increasing TOLERANCE (current value 0.030) by
eg 0.005 and see if profiles look better.
(Increasing TOLERANCE will decrease spot size).
As a last resort the profile optimisation can be turned off using keywords
PROFILE NOOPT.
In cases of serious overlap, (ie if the pattern is very dense), then the
SEPARATION CLOSE option should be used (eg SEPARATION 1.0 1.0 CLOSE)
and it may also help to suppress profile optimisation in these cases
(PROFILE NOOPT)keyword. See help library for details.
TOO MANY BACKGROUND PIXELS OVERLAPPED BY NEIGHBOURING SPOTS
===========================================================
For some of the standard profiles, more than half the background pixels are
flagged as being overlapped by neighbouring spots (in the worst case, 78.4%
are overlapped).
You should use the SEPARATION CLOSE keywords, eg SEPARATION 1.0 1.0 CLOSE
Refined detector parameters:
Post refinement:
Elven plots: