Table 3. Data collection and SHELXD and SOLOMON results for an SeMet-substituted domain from a protein involved in piRNA biogenesis collected in two orientations.
Values in parentheses are for the highest resolution shell (2.952.80).
| Alignment | (0 0 1) | None | Combined |
|---|---|---|---|
| Space group | P212121 | ||
| Unit-cell parameters () | a = 35.2, b = 100.8, c = 146.3 | ||
| No. of images | 100 | 100 | 100 + 100 |
| () | 52.0 | 0 | |
| () | 150.01 | 0 | |
| Unique reflections | 13160 (1873) | 13576 (1963) | 13594 (1948) |
| Completeness (%) | 97.8 (96.9) | 99.8 (99.5) | 100.0 (99.9) |
| Multiplicity† | 4.0 [2.2] | 3.9 [2.1] | 7.7 [4.1] |
| I/(I) | 12.5 (2.4) | 10.3 (1.8) | 13.7 (2.9) |
| R meas ‡ (%) | 14.5 (78.6) | 16.7 (106.8) | 16.6 (72.7) |
| R p.i.m. § (%) | 7.1 (38.0) | 8.4 (52.8) | 5.9 (32.6) |
| R anom (%) | 10.4 | 11.7 | 9.4 |
| Wilson B factor (2) | 62.7 | 67.2 | 60.7 |
| Anomalous signal to noise | 1.35 (0.72) | 1.16 (0.68) | 1.45 (0.75) |
| SHELXD | |||
| FIND | 20 | 20 | 20 |
| Resolution for SHELXD () | 3.3 | 3.3 | 3.3 |
| CCall | 47.9 | 33.2 | 50.8 |
| CCweak | 18.8 | 7.1 | 18.9 |
| PATFOM | 5.2 | 3.8 | 4.9 |
| SOLOMON † | |||
| Overall correlation on |E|2 | 0.41 versus 0.34 | 0.44 versus 0.35 | |
†
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 the heavy-atom search.
§§
The correlation coefficient calculated between the structure-factor amplitudes of the ‘observed’ data and the modified map using SOLOMON (Abrahams Leslie, 1996 ▶) for the correct versus the incorrect hand.