Table 2. Data collection from a bovine trypsin crystal at 13.2keV in several orientations and SHELXD/E results.
Values in parentheses are for the highest resolution shell (1.91.8).
| Alignment | (0 0 1) | (1 3 1) | (0 1 1) | (2 1 1) |
|---|---|---|---|---|
| Position of data collection | 1 | 2 | 2 | 1 |
| Space group | P212121 | |||
| Unit-cell parameters () | a = 54.3, b = 58.1, c = 66.8 | |||
| No. of images | 360 | 360 | 360 | 360 |
| () | 151.1 | 148.0 | 50.6 | 109.7 |
| () | 109.7 | 146.7 | 230.4 | 22.1 |
| Unique reflections | 24991 (3560) | 25630 (3697) | 25614 (3689) | 25632 (3698) |
| Completeness (%) | 98.1 (97.3) | 100.0 (100.0) | 99.9 (99.9) | 99.9 (100.0) |
| Multiplicity† | 14.5 [7.7] | 14.2 [7.5] | 14.2 [7.6] | 14.2 [7.5] |
| I/(I) | 74.8 (35.9) | 57.4 (24.4) | 65.2 (31.4) | 60.0 (31.2) |
| R meas ‡ (%) | 2.7 (7.2) | 3.5 (9.4) | 3.1 (7.8) | 3.5 (7.6) |
| R p.i.m. § (%) | 0.7 (1.9) | 0.9 (2.5) | 0.8 (2.0) | 0.9 (2.0) |
| R anom ¶ (%) | 0.8 | 0.9 | 0.8 | 0.9 |
| Anomalous signal to noise†† | 0.94 (0.84) | 0.85 (0.79) | 0.85 (0.78) | 0.83 (0.76) |
| SHELXD | ||||
| FIND/DSUL | 14/6 | 14/6 | 14/6 | 14/6 |
| Resolution for SHELXD ‡‡ () | 2.3 | 2.3 | 2.3 | 2.3 |
| CCall | 22.8 | 16.0 | 16.0 | 19.0 |
| CCweak | 11.0 | 4.4 | 5.1 | 9.3 |
| PATFOM | 3.3 | 2.6 | 2.9 | 3.1 |
| SHELXE | ||||
| Solvent content (%) | 57 | 57 | 57 | 57 |
| Contrast | 0.52 | 0.49 | 0.5 | 0.59 |
| Connectivity | 0.78 | 0.71 | 0.71 | 0.73 |
| Pseudo-free CC (%) | 72 | 55.3 | 53.75 | 58.8 |
†
Multiplicity of the native and anomalous (in square brackets) data.
‡
R
meas = 
(hkl) is the multiplicity (N) independent R
merge.
§
R
p.i.m. = 
(hkl) is a precision-indicating R factor.
¶
R
anom = 
is the ratio of the mean anomalous intensity difference to the mean reflection intensity.
††
Anomalous signal to noise = 
is the ratio of the anomalous difference to the noise.
‡‡
Resolution used for heavy-atom search.