Table 1. Data-collection and processing statistics for SeMet RD-CrgA.
Values in parentheses are for the last resolution shell.
| Crystal I | Crystal II | |||
|---|---|---|---|---|
| Peak | Remote | Inflection | Peak | |
| X-ray source | BM14 | |||
| Detector | MAR 225 CCD | |||
| Space group | P21 | P21 | ||
| Unit-cell parameters | ||||
| a (Å) | 51.59 | 51.64 | ||
| b (Å) | 65.49 | 65.58 | ||
| c (Å) | 63.31 | 63.50 | ||
| β (°) | 105.27 | 105.02 | ||
| Wavelength (Å) | 0.9780 | 0.9065 | 0.9785 | 0.9795 |
| Resolution range (Å) | 50.0–2.76 (2.86–2.76) | 50.0–2.29 (2.37–2.29) | ||
| Unique reflections | 10553 (1058) | 8620 (235) | 8096 (167) | 15951 (636) |
| Completeness (%) | 99.9 (99.5) | 80.8 (22.1)† | 75.9 (15.7)‡ | 85.8 (34.8)§ |
| Redundancy | 7.4 (6.6) | 4.0 (1.5) | 3.5 (1.3) | 4.1 (1.8) |
| Average I/σ(I) | 20.1 (4.2) | 14.1 (3.3) | 13.2 (3.8) | 18.0 (2.1) |
| Rmerge¶ | 0.108 (0.422) | 0.097 (0.286) | 0.097 (0.214) | 0.073 (0.299) |
| d′′/σ†† | 2.48 (1.27) | 1.38 (0.87) | 1.38 (0.91) | |
†
Data were processed into the corner of the detector and are essentially complete to 3.5 Å.
‡
Data were processed into the corner of the detector and are essentially complete to 3.8 Å.
§
Data were processed into the corner of the detector and are essentially complete to 2.7 Å.
¶
R
merge = 
.
††
As calculated by SHELXC, with data in the resolution ranges 50–8.0 and 5–4.2 Å, respectively.