Table 1. Data-collection and processing statistics.
| Crystal form A | Crystal form B | |
|---|---|---|
| No. of crystals | 1 | 1 |
| Wavelength (Å) | 0.8076 | 1.067 |
| Crystal-to-detector distance (mm) | 200 | 208 |
| Rotation range per image (°) | 0.5 | 0.5 |
| Total rotation range (°) | 204.5 | 36.0 |
| Resolution range (Å) | 99.0–2.70 (2.75–2.70) | 99.0–2.18 (2.22–2.18) |
| Space group | P212121 | F432 |
| Unit-cell parameters (Å, °) | a = 105.69, b = 109.52, c = 175.02 | a = b = c = 267.32 |
| Mosaicity (°) | 0.70† | 0.47 |
| Total no. of reflections | 353558 | 352300 |
| Unique reflections | 55484 | 43078 |
| Redundancy | 6.4 (5.2) | 8.2 (7.5) |
| I/σ(I) | 9.3 (2.5) | 14.1 (2.2) |
| Completeness (%) | 98.2 (90.6) | 99.9 (100.0) |
| Rmerge (%) | 19.0 (80.5) | 15.4 (95.3) |
| Rr.i.m.‡ (%) | 20.6 (88.2) | 16.5 (102.4) |
| Rp.i.m.‡ (%) | 7.9 (35.4) | 5.7 (36.9) |
| Overall B factor from Wilson plot (Å2) | 36.4 | 32.1 |
| Optical resolution§ (Å) | 1.88 | 1.68 |
†
Unrefined in order to avoid too many overlapping reflections.
‡
Redundancy-independent merging R factor R
r.i.m. = 100
, with N being the number of times a given reflection hkl was observed; precision-indicating merging R factor R
p.i.m. = 100
− 
(Weiss, 2001 ▶).
§
Defined as in Vaguine et al. (1999 ▶).