Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| No. of crystals | 1 |
| Beamline | X12, DESY, Germany |
| Wavelength (Å) | 0.953 |
| Detector | MAR Mosaic 225 |
| Crystal-to-detector distance (mm) | 185 |
| Rotation range per image (°) | 0.5 |
| Total rotation range (°) | 54 |
| Exposure time per image (s) | 10 |
| Resolution range (Å) | 30.0–1.80 (1.86–1.80) |
| Space group | P43 |
| Unit-cell parameters (Å) | a = b = 84.6, c = 124.4 |
| Mosaicity (°) | 0.33 |
| Total no. of measured intensities† | 301874 |
| No. of unique reflections | 80249 (7790) |
| Multiplicity | 3.8 (3.3) |
| Average I/σ(I) | 32.8 (2.3) |
| Completeness (%) | 99.6 (97.3) |
| Rmerge‡ (%) | 4.6 (35.8) |
| Rr.i.m.§ (%) | 7.2 (53.7) |
| Rp.i.m.¶ (%) | 3.7 (29.2) |
| Overall B factor from Wilson plot (Å2) | 23.2 |
†
The criterion used for observed reflections was I/σ(I) > 0.
‡
R
merge = 100
, where I
i(hkl) is an individual intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the average intensity of reflection hkl with summation over all data.
§
R
r.i.m. = 100
, where N is the number of times the given reflection hkl was observed (Weiss, 2001 ▶).
¶
R
p.i.m. = 100
, where N is the number of times the given reflection hkl was observed (Weiss, 2001 ▶).