Table 1. Data-collection and processing statistics for data sets collected from a random orientation and with c* aligned with the rotation axis using the MK3 device.
Data were cut at 3.5 Å resolution to properly compare the anomalous signal in the two data sets. No indication of global radiation damage, such as an increase in the unit-cell volume or in the overall B factor, is observed in the data. Values in parentheses are for the outer shell.
| Random | κ (c*) | |
|---|---|---|
| Beamline | ID29 | ID29 |
| Wavelength (Å) | 0.9791 | 0.9791 |
| Temperature (K) | 100 | 100 |
| Detector | Pilatus3 6M | Pilatus3 6M |
| Data-collection time (s) | 50 | 44 |
| Photon flux (photons s−1) | 3.5 × 1011 | 4.5 × 1011 |
| Crystal-to-detector distance (mm) | 429.2 | 463.1 |
| Rotation range per image (°) | 0.05 | 0.1 |
| Total rotation range (°) | 80 | 80 |
| Space group | P41212 | P41212 |
| Unit-cell parameters (Å) | a = b = 111.38, c = 65.40 | a = b = 111.58, c =65.59 |
| Mosaicity (°) | 0.060 | 0.064 |
| Resolution range (Å) | 40–3.5 (3.83–3.50) | 40–3.5 (3.83–3.50) |
| Total No. of reflections | 30994 (7365) | 30586 (7637) |
| No. of unique reflections | 5505 (1291) | 5500 (1285) |
| Completeness (%) | 99.5 (100) | 98.6 (97.9) |
| Multiplicity | 5.6 (5.7) | 5.4 (5.5) |
| 〈I/σ(I)〉 | 36.8 (26.1) | 49.4 (38.4) |
| R r.i.m. † | 0.040 (0.064) | 0.032 (0.039) |
| ISa | 31.04 | 31.52 |
| DelAnom | 0.771 (0.448) | 0.852 (0.804) |
| Mid-Slope of Anom. Normal Probability | 2.564 | 3.936 |
†
R
r.i.m. = 
.