Generate File TITLE: Raw data wedge from 1rb5_1_00###.cbf 1 to 100 at lambda= 0.97951
Crystal Identifier: 1rb5_1_0
*** 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 1.8A)
1 -0.01 0.01 0.00 450.9 1.000 -42 -43 0.00 0.00 0.088 0.5 145 1559 0 494 0 5.4 0.2 0.276 4 0.6
2 -0.01 0.01 0.00 450.8 1.000 -44 -35 0.00 0.00 0.110 0.5 158 1499 0 486 0 3.9 -0.2 2.040 8 0.5
3 0.00 0.00 -0.00 450.8 1.000 -42 -31 0.00 0.00 0.098 0.4 134 1520 0 470 0 3.5 0.2 0.122 4 1.7
4 -0.01 0.00 -0.00 450.8 1.000 -42 -28 0.00 0.00 0.083 0.4 143 1538 0 513 0 3.5 0.6 0.008 6 0.0
5 0.00 0.00 0.00 450.8 1.000 -42 -26 0.00 0.00 0.084 0.4 108 1561 0 485 0 6.0 0.5 0.104 2 1.2
6 0.00 0.01 -0.00 450.8 1.000 -42 -25 0.00 0.00 0.094 0.6 127 1528 0 469 0 4.3 0.3 0.015 2 0.7
7 0.01 0.00 -0.00 450.8 1.000 -43 -24 0.00 0.00 0.101 0.7 107 1546 0 488 0 5.0 0.4 0.000 0 0.0
8 0.00 0.00 -0.00 450.8 1.000 -43 -23 0.00 0.00 0.089 0.5 103 1545 0 475 0 3.1 -0.4 0.000 0 0.0
9 0.00 0.01 0.00 450.8 1.000 -43 -22 0.00 0.00 0.072 0.4 116 1524 0 491 0 3.0 -0.5 0.440 2 0.3
10 -0.01 0.00 -0.00 450.8 1.000 -43 -23 0.00 0.00 0.072 0.4 108 1558 0 526 0 5.0 0.5 0.400 4 0.2
11 0.00 0.01 0.00 450.8 1.000 -44 -21 0.00 0.00 0.083 0.5 94 1555 0 530 0 4.3 0.0 0.000 0 0.0
12 0.00 0.00 0.00 450.8 1.000 -44 -21 0.00 0.00 0.087 0.5 112 1607 0 498 0 2.8 -0.3 3.500 2 0.5
13 -0.01 0.00 -0.00 450.8 1.000 -45 -21 0.00 0.00 0.068 0.5 110 1614 0 509 0 4.0 -0.3 0.208 2 0.5
14 0.01 -0.01 -0.00 450.8 1.000 -44 -21 0.00 0.00 0.074 0.6 117 1579 0 520 0 4.5 -0.3 0.000 0 0.0
15 0.01 0.01 -0.00 450.7 1.000 -44 -21 0.00 0.00 0.074 0.6 96 1598 0 530 0 3.8 -0.1 0.009 2 0.1
16 0.02 0.01 0.00 450.7 1.000 -44 -22 0.00 0.00 0.080 0.5 142 1589 0 516 0 3.1 0.0 0.045 6 0.3
17 0.00 -0.03 -0.00 450.7 1.000 -44 -21 0.00 0.00 0.071 0.5 96 1566 0 513 0 3.2 0.1 0.080 2 0.4
18 0.00 0.00 -0.00 450.7 1.000 -44 -21 0.00 0.00 0.073 0.6 114 1566 0 512 0 5.3 0.2 0.000 2 0.2
19 -0.01 0.00 0.00 450.7 1.000 -44 -21 0.00 0.00 0.078 0.5 106 1567 0 529 0 2.7 0.0 0.000 0 0.0
20 0.00 0.01 -0.00 450.7 1.000 -44 -21 0.00 0.00 0.072 0.6 102 1565 0 523 0 5.3 -0.4 0.000 0 0.0
21 -0.02 -0.03 0.00 450.7 1.000 -44 -20 0.00 0.00 0.078 0.6 106 1551 0 506 0 3.9 -0.0 0.750 2 0.2
22 0.00 0.02 -0.00 450.7 1.000 -45 -21 0.00 0.00 0.077 0.6 104 1547 0 530 0 5.1 0.2 0.000 0 0.0
23 -0.01 0.01 -0.00 450.7 1.000 -45 -21 0.00 0.00 0.075 0.6 122 1613 0 529 0 5.1 0.1 3.500 2 0.7
24 0.00 0.01 -0.00 450.7 1.000 -45 -21 0.00 0.00 0.081 0.6 94 1595 0 515 0 4.6 0.2 0.000 0 0.0
25 -0.01 0.00 -0.00 450.7 1.000 -46 -21 0.00 0.00 0.072 0.6 120 1575 0 520 0 4.4 0.5 0.000 0 0.0
26 0.01 0.02 -0.00 450.7 1.000 -45 -22 0.00 0.00 0.086 0.5 109 1578 0 512 0 3.6 0.7 0.000 0 0.0
27 0.00 0.02 -0.00 450.7 1.000 -45 -23 0.00 0.00 0.074 0.7 100 1588 0 533 0 3.4 0.2 0.000 0 0.0
28 0.00 0.01 -0.00 450.7 1.000 -45 -23 0.00 0.00 0.084 0.5 98 1612 0 535 0 5.5 0.0 0.000 0 0.0
29 0.00 0.01 -0.00 450.7 1.000 -45 -22 0.00 0.00 0.078 0.7 112 1567 0 504 0 4.0 -0.0 0.000 0 0.0
30 0.00 0.00 0.00 450.7 1.000 -46 -22 0.00 0.00 0.092 0.5 110 1526 0 501 0 2.2 0.8 0.000 0 0.0
31 0.00 0.00 -0.00 450.7 1.000 -46 -22 0.00 0.00 0.076 0.5 102 1524 0 484 0 3.7 0.3 0.000 0 0.0
32 0.00 0.02 -0.00 450.7 1.000 -45 -22 0.00 0.00 0.079 0.6 105 1575 0 555 0 4.0 0.0 0.000 0 0.0
33 -0.03 0.02 -0.00 450.7 1.000 -46 -22 0.00 0.00 0.086 0.5 108 1591 0 516 0 3.4 -0.1 0.000 0 0.0
34 -0.01 0.00 0.00 450.7 1.000 -46 -22 0.00 0.00 0.084 0.7 116 1569 0 520 0 4.4 0.1 0.000 0 0.0
35 -0.02 0.01 -0.00 450.7 1.000 -47 -23 0.00 0.00 0.072 0.5 108 1557 0 494 0 3.6 0.8 0.000 0 0.0
36 0.00 0.02 0.00 450.7 1.000 -47 -24 0.00 0.00 0.089 0.7 123 1589 0 533 0 5.1 0.1 0.000 0 0.0
37 0.00 0.00 -0.00 450.7 1.000 -47 -24 0.00 0.00 0.085 0.5 110 1584 0 553 0 4.2 0.3 0.000 0 0.0
38 0.00 0.00 -0.00 450.7 1.000 -47 -24 0.00 0.00 0.070 0.5 116 1571 0 546 0 2.6 -0.1 0.000 0 0.0
39 0.00 0.01 -0.00 450.7 1.000 -47 -23 0.00 0.00 0.088 0.5 100 1561 0 531 0 2.0 0.4 0.000 0 0.0
40 -0.01 0.00 0.00 450.7 1.000 -48 -24 0.00 0.00 0.077 0.5 106 1503 0 506 0 2.6 -0.4 0.571 2 0.7
41 0.00 0.00 0.00 450.7 1.000 -47 -23 0.00 0.00 0.076 0.6 133 1574 0 499 0 2.5 -0.1 0.000 0 0.0
42 0.00 -0.01 0.00 450.7 1.000 -47 -23 0.00 0.00 0.101 0.5 125 1581 0 545 0 2.7 0.7 0.000 0 0.0
43 0.00 0.00 -0.00 450.6 1.000 -47 -23 0.00 0.00 0.081 0.5 139 1539 0 540 0 2.8 -0.3 0.000 0 0.0
44 -0.01 0.01 -0.00 450.6 1.000 -48 -23 0.00 0.00 0.084 0.6 126 1560 0 523 0 3.5 0.4 0.000 0 0.0
45 0.00 0.00 0.00 450.6 1.000 -47 -22 0.00 0.00 0.085 0.5 134 1518 0 508 0 3.0 -0.8 0.000 0 0.0
RESULTS OF POSTREFINEMENT
30 successive pairs of images will be used
Each image will have its own missetting angles
Initial cell parameters 90.163 90.163 46.854 90.00 90.00 120.00
Initial missetting angles 0.133 0.087 0.027
Cell parameters are not refined
Beam parameters are being refined
Input values (degrees): mosaic spread (EPS) 0.664 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 0.12 0.07 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.66 0.00 0.00 0.040 49
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
3 0.11 0.06 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.66 0.00 0.00 0.040 100
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
4 0.12 0.06 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.040 176
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 0.13 0.08 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.043 222
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 0.12 0.06 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.044 282
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 0.12 0.06 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.045 350
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 0.11 0.05 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.046 402
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 0.11 0.05 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.047 469
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 0.12 0.06 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 534
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
11 0.11 0.05 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 585
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 0.10 0.04 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 667
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 0.10 0.04 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 728
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 0.10 0.04 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 789
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 0.11 0.04 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 841
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 0.10 0.04 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 911
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 0.11 0.04 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 967
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 0.10 0.03 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1025
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 0.10 0.04 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1076
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 0.08 0.02 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 1135
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
21 0.08 0.02 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 1187
sds PSIY 0.02 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
22 0.09 0.03 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1239
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 0.08 0.02 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1299
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 0.07 0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1353
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 0.06 0.00 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.048 1410
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 0.09 0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 1449
sds PSIY 0.02 PSIZ 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
27 0.08 0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.72 0.00 0.00 0.049 1505
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 0.06 -0.00 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1558
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 0.06 0.00 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1598
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 0.07 0.00 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1662
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
31 0.07 0.00 0.05 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1718
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
32 0.05 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1706
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
33 0.04 -0.01 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1703
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
34 0.07 0.00 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.048 1689
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
35 0.07 -0.00 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.71 0.00 0.00 0.047 1693
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
36 0.04 -0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.047 1700
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
37 0.04 -0.01 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.046 1696
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
38 0.05 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.046 1697
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
39 0.05 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.70 0.00 0.00 0.045 1690
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
40 0.05 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.69 0.00 0.00 0.044 1675
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
41 0.02 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.69 0.00 0.00 0.044 1676
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
42 0.03 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.69 0.00 0.00 0.043 1639
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
43 0.03 -0.01 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.68 0.00 0.00 0.043 1620
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
44 0.04 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.68 0.00 0.00 0.042 1604
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
45 0.01 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.68 0.00 0.00 0.042 1614
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 1.8A)
46 -0.01 0.00 0.00 450.6 1.000 -47 -22 0.00 0.00 0.087 0.5 120 1469 0 469 0 2.5 0.0 0.000 0 0.0
47 0.01 0.01 0.00 450.7 1.000 -46 -21 0.00 0.00 0.077 0.4 116 1501 0 438 0 4.0 -0.1 0.000 0 0.0
48 0.00 -0.01 0.00 450.6 1.000 -46 -20 0.00 0.00 0.093 0.4 117 1524 0 499 0 2.3 0.0 0.000 0 0.0
49 0.03 0.02 -0.00 450.6 1.000 -46 -20 0.00 0.00 0.075 0.5 141 1520 0 481 0 2.6 0.8 0.000 0 0.0
50 0.01 -0.01 -0.00 450.6 1.000 -45 -19 0.00 0.00 0.073 0.4 144 1519 0 512 0 3.2 -0.2 0.000 0 0.0
51 0.00 0.02 -0.00 450.6 1.000 -45 -20 0.00 0.00 0.073 0.4 161 1527 0 505 0 2.7 0.5 0.000 0 0.0
52 -0.01 0.01 -0.00 450.6 1.000 -45 -21 0.00 0.00 0.090 0.4 125 1512 0 465 0 3.5 0.5 0.000 0 0.0
53 -0.02 0.00 -0.00 450.6 1.000 -45 -21 0.00 0.00 0.094 0.5 149 1442 0 456 0 4.0 0.0 0.098 2 1.9
54 0.00 0.00 -0.00 450.6 1.000 -45 -20 0.00 0.00 0.080 0.5 185 1446 0 506 0 4.3 0.6 0.000 0 0.0
55 0.01 -0.01 -0.00 450.6 1.000 -46 -20 0.00 0.00 0.073 0.4 126 1475 0 470 0 3.5 0.3 0.000 0 0.0
56 0.00 0.00 0.00 450.6 1.000 -46 -21 0.00 0.00 0.085 0.5 169 1463 0 454 0 3.7 -0.0 0.000 0 0.0
57 0.04 0.02 0.00 450.6 1.000 -44 -20 0.00 0.00 0.070 0.5 170 1444 0 490 0 2.8 0.2 0.000 0 0.0
58 0.00 0.00 0.00 450.6 1.000 -44 -20 0.00 0.00 0.083 0.4 169 1396 0 430 0 3.3 0.0 0.000 0 0.0
59 0.01 0.00 -0.00 450.6 1.000 -44 -19 0.00 0.00 0.081 0.5 173 1395 0 434 0 3.3 0.1 0.000 0 0.0
60 0.00 0.00 -0.00 450.6 1.000 -45 -20 0.00 0.00 0.092 0.6 178 1430 0 512 0 2.9 0.3 0.000 0 0.0
61 0.01 0.01 0.00 450.6 1.000 -45 -21 0.00 0.00 0.069 0.5 180 1418 0 478 0 3.0 0.3 0.000 0 0.0
62 0.03 0.02 0.00 450.6 1.000 -44 -21 0.00 0.00 0.093 0.5 169 1437 0 461 0 3.1 0.1 0.000 0 0.0
63 -0.01 0.00 -0.00 450.6 1.000 -44 -21 0.00 0.00 0.083 0.6 189 1419 0 472 0 2.3 -0.3 0.000 0 0.0
64 0.01 0.00 0.00 450.6 1.000 -44 -21 0.00 0.00 0.071 0.4 177 1383 0 468 0 2.9 -0.5 0.000 0 0.0
65 0.01 0.00 -0.00 450.6 1.000 -44 -21 0.00 0.00 0.074 0.4 173 1391 0 447 0 3.4 -0.4 0.000 0 0.0
66 0.04 0.00 -0.00 450.6 1.000 -43 -21 0.00 0.00 0.097 0.5 194 1370 0 440 0 3.0 -0.0 0.000 0 0.0
67 0.00 0.00 -0.00 450.6 1.000 -44 -22 0.00 0.00 0.091 0.6 188 1339 0 435 0 3.8 0.2 0.000 0 0.0
68 0.00 0.00 0.00 450.6 1.000 -44 -21 0.00 0.00 0.092 0.6 180 1393 0 474 0 3.3 -0.1 0.000 0 0.0
69 0.00 0.00 0.00 450.6 1.000 -44 -21 0.00 0.00 0.094 0.5 233 1346 0 467 0 2.5 -0.1 0.000 2 0.0
70 0.00 -0.01 0.00 450.6 1.000 -44 -21 0.00 0.00 0.107 0.6 194 1284 0 396 0 3.5 0.1 1.000 2 0.2
71 0.00 -0.01 -0.00 450.6 1.000 -44 -21 0.00 0.00 0.089 0.7 222 1370 0 473 0 3.9 -0.1 0.000 0 0.0
72 0.00 0.00 -0.00 450.6 1.000 -44 -21 0.00 0.00 0.095 0.5 242 1340 0 450 0 2.9 0.7 0.000 0 0.0
73 0.00 0.02 0.00 450.6 1.000 -45 -21 0.00 0.00 0.088 0.5 182 1281 0 424 0 3.8 -0.1 0.103 2 0.4
74 0.00 -0.01 0.00 450.6 1.000 -45 -21 0.00 0.00 0.089 0.5 194 1351 0 459 0 2.9 0.1 -1.000 2 0.1
75 0.00 -0.04 0.01 450.6 1.000 -45 -20 0.00 0.00 0.090 0.4 270 1360 0 474 0 2.3 -0.0 0.126 6 1.0
76 0.02 0.00 0.00 450.6 1.000 -44 -20 0.00 0.00 0.088 0.6 178 1285 0 442 0 4.0 0.5 0.517 6 0.3
77 0.01 0.00 0.00 450.6 1.000 -44 -20 0.00 0.00 0.085 0.6 216 1299 0 417 0 3.5 0.5 0.197 4 1.2
78 0.01 0.01 -0.00 450.6 1.000 -44 -20 0.00 0.00 0.089 0.6 243 1360 0 458 0 3.6 -0.4 1.133 10 0.6
79 0.01 0.00 -0.00 450.7 1.000 -44 -20 0.00 0.00 0.109 0.6 247 1313 0 439 0 3.7 0.1 0.289 14 0.6
80 0.00 -0.02 0.00 450.6 1.000 -44 -19 0.00 0.00 0.102 0.5 173 1282 0 462 0 3.5 0.0 0.328 14 0.4
81 0.00 -0.02 0.00 450.6 1.000 -44 -19 0.00 0.00 0.099 0.6 186 1331 0 458 0 1.8 -0.1 0.503 32 0.5
82 0.03 -0.02 0.00 450.6 1.000 -43 -19 0.00 0.00 0.105 0.7 208 1342 0 463 0 3.6 0.3 0.129 59 0.8
83 0.00 0.00 -0.00 450.7 1.000 -44 -19 0.00 0.00 0.089 0.6 227 1363 0 439 0 4.3 0.1 0.156 39 1.0
84 0.00 0.01 -0.00 450.7 1.000 -44 -19 0.00 0.00 0.086 0.5 227 1357 0 439 0 3.8 -0.2 0.252 32 1.6
85 -0.02 -0.05 0.01 450.7 1.000 -45 -19 0.00 0.00 0.105 0.4 203 1305 0 453 0 2.4 0.1 0.214 12 1.0
86 -0.03 -0.03 0.00 450.7 1.000 -45 -19 0.00 0.00 0.114 0.5 205 1252 0 443 0 2.0 -0.3 0.191 16 0.3
87 -0.01 -0.01 0.00 450.7 1.000 -46 -19 0.00 0.00 0.110 0.6 233 1246 0 422 0 2.9 0.1 1.316 8 0.4
88 -0.01 -0.02 0.00 450.7 1.000 -47 -19 0.00 0.00 0.117 0.5 236 1261 0 442 0 3.1 0.1 1.000 2 0.3
89 -0.02 0.00 -0.00 450.7 1.000 -47 -19 0.00 0.00 0.117 0.6 236 1282 0 384 0 3.8 0.1 -5.000 2 0.2
90 0.05 0.00 -0.00 450.7 1.000 -46 -20 0.00 0.00 0.099 0.7 252 1267 0 424 0 4.1 0.1 0.000 2 0.1
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
46 0.02 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.67 0.00 0.00 0.041 1588
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
47 0.02 -0.01 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.67 0.00 0.00 0.041 1573
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
48 0.01 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.67 0.00 0.00 0.041 1574
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
49 0.01 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.66 0.00 0.00 0.040 1584
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
50 0.01 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.66 0.00 0.00 0.039 1563
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
51 0.00 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.65 0.00 0.00 0.039 1572
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
52 0.01 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.65 0.00 0.00 0.038 1575
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
53 -0.01 -0.02 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.65 0.00 0.00 0.038 1558
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
54 -0.01 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.64 0.00 0.00 0.037 1545
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
55 -0.01 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.64 0.00 0.00 0.037 1551
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
56 -0.00 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.63 0.00 0.00 0.036 1562
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
57 -0.01 -0.02 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.63 0.00 0.00 0.036 1556
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
58 -0.02 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.63 0.00 0.00 0.036 1563
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
59 -0.01 -0.02 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.62 0.00 0.00 0.036 1552
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
60 -0.03 -0.02 0.04 90.16 90.16 46.85 90.00 90.00 120.00 0.62 0.00 0.00 0.035 1533
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
61 -0.01 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.62 0.00 0.00 0.035 1529
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
62 -0.03 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.61 0.00 0.00 0.035 1538
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
63 -0.03 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.61 0.00 0.00 0.035 1543
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
64 -0.04 -0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.61 0.00 0.00 0.035 1531
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
65 -0.04 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.61 0.00 0.00 0.034 1508
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
66 -0.04 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.60 0.00 0.00 0.034 1501
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
67 -0.05 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.60 0.00 0.00 0.034 1489
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
68 -0.03 -0.01 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.60 0.00 0.00 0.034 1467
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
69 -0.04 -0.01 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.59 0.00 0.00 0.033 1464
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
70 -0.05 -0.00 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.59 0.00 0.00 0.033 1467
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
71 -0.05 -0.00 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.59 0.00 0.00 0.033 1451
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
72 -0.04 -0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.58 0.00 0.00 0.033 1444
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 -0.05 -0.00 0.03 90.16 90.16 46.85 90.00 90.00 120.00 0.58 0.00 0.00 0.032 1452
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 -0.07 0.00 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.58 0.00 0.00 0.032 1455
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 -0.07 0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.58 0.00 0.00 0.032 1423
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 -0.08 0.02 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.57 0.00 0.00 0.032 1426
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 -0.07 0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.57 0.00 0.00 0.032 1432
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 -0.08 0.02 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.57 0.00 0.00 0.032 1419
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 -0.07 0.01 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.57 0.00 0.00 0.032 1410
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 -0.07 0.02 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.56 0.00 0.00 0.031 1409
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
81 -0.07 0.02 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.56 0.00 0.00 0.031 1389
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
82 -0.08 0.03 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.56 0.00 0.00 0.030 1383
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
83 -0.08 0.03 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.56 0.00 0.00 0.030 1393
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
84 -0.08 0.03 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.55 0.00 0.00 0.030 1391
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
85 -0.08 0.04 -0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.55 0.00 0.00 0.030 1390
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
86 -0.08 0.04 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.55 0.00 0.00 0.029 1376
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
87 -0.09 0.04 -0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.54 0.00 0.00 0.029 1367
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
88 -0.10 0.05 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.54 0.00 0.00 0.029 1377
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
89 -0.10 0.05 0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.54 0.00 0.00 0.029 1365
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
90 -0.11 0.06 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.54 0.00 0.00 0.029 1378
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 1.8A)
91 0.03 -0.03 0.00 450.7 1.000 -45 -20 0.00 0.00 0.111 0.7 251 1259 0 432 0 3.0 -0.0 0.158 2 0.4
92 0.01 0.00 0.00 450.7 1.000 -44 -19 0.00 0.00 0.097 0.6 262 1256 0 422 0 3.0 -0.0 1.000 6 0.1
93 0.00 -0.01 0.00 450.7 1.000 -44 -19 0.00 0.00 0.102 0.6 243 1271 0 400 0 3.8 0.3 0.184 8 1.0
94 0.00 -0.01 0.00 450.7 1.000 -44 -20 0.00 0.00 0.092 0.6 262 1238 0 420 0 3.1 0.3 0.300 4 0.2
95 -0.02 0.00 0.00 450.7 1.000 -45 -21 0.00 0.00 0.102 0.7 275 1228 0 400 0 4.8 0.0 0.118 12 0.6
96 0.00 0.00 -0.00 450.7 1.000 -45 -21 0.00 0.00 0.101 0.7 271 1224 0 431 0 3.8 0.0 0.238 8 0.3
97 0.00 -0.01 -0.00 450.7 1.000 -45 -21 0.00 0.00 0.096 0.7 265 1228 0 394 0 3.3 0.1 0.146 14 0.5
98 -0.04 0.00 0.00 450.7 1.000 -46 -20 0.00 0.00 0.100 0.6 273 1204 0 403 0 4.4 0.2 0.000 0 0.0
99 -0.02 -0.03 0.01 450.7 1.000 -46 -20 0.00 0.00 0.094 0.5 274 1213 0 413 0 3.2 0.1 0.939 8 0.6
100 0.00 0.00 0.00 450.7 1.000 -46 -20 0.00 0.00 0.086 0.7 277 1230 0 430 0 3.3 0.1 0.525 14 0.4
RESULTS OF POSTREFINEMENT
Image PHIX PHIY PHIZ A B C ALPHA BETA GAMMA MOSAIC DIVH DIVV Resid NR
91 -0.11 0.06 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.53 0.00 0.00 0.029 1367
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
92 -0.11 0.06 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.53 0.00 0.00 0.029 1368
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
93 -0.11 0.07 0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.53 0.00 0.00 0.029 1371
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
94 -0.10 0.07 0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.53 0.00 0.00 0.029 1383
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
95 -0.11 0.07 -0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.52 0.00 0.00 0.028 1390
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
96 -0.10 0.07 -0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.52 0.00 0.00 0.028 1379
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
97 -0.12 0.08 0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.52 0.00 0.00 0.028 1386
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
98 -0.12 0.09 0.02 90.16 90.16 46.85 90.00 90.00 120.00 0.52 0.00 0.00 0.028 1405
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
99 -0.12 0.09 0.01 90.16 90.16 46.85 90.00 90.00 120.00 0.52 0.00 0.00 0.028 1396
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 -0.12 0.10 0.00 90.16 90.16 46.85 90.00 90.00 120.00 0.51 0.00 0.00 0.028 1417
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 messages ***
There are no SERIOUS problems.
*** PROBLEMS WORTH CONSIDERING ***
==================================
The following warnings suggest that the processing might be improved
if appropriate action is taken.
POOR PROFILES IN SOME AREAS
===========================
For 9 profiles the correlation coefficient with the central profile is less than 0.5.
Smallest correlation coefficient is 0.23
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 11 0.30 46 6 0.48 46 11 0.39 46 15 0.36
91 1 0.35 91 11 0.32
*** 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 1.5 by 2.2mm.
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.
AVERAGING OF STANDARD PROFILES
==============================
Profile averaging has been performed for some of the standard profiles.
This is because reflections in some regions of the detector are too weak to form reliable profiles,
so reflections from adjacent regions are being included
This is acceptable for outer profiles, but if innerprofiles are being averaged
then the resolution limit is probably set too high.
Refined detector parameters:
Post refinement:
Elven plots: