Table 1. Diffraction data-collection statistics.
Values in parentheses are for the highest resolution bin.
| X-ray source | ID14-3 (ESRF, Grenoble) |
| Detector | MAR CCD detector (165 mm) |
| Wavelength (Å) | 0.931 |
| Temperature (K) | 100 |
| Crystal-to-detector distance (mm) | 150 |
| Exposure time (s) | 5 |
| Oscillation range (°) | 0.5 |
| Space group | P21 |
| Unit-cell parameters (Å, °) | a = 158.1, b = 141.5, c = 161.2, β = 90.3 |
| Resolution limit (Å) | 2.2 (2.3–2.2) |
| Completeness (%) | 96.5 (94.5) |
| No. of observations (overall/unique) | 1321732/346280 |
| Average multiplicity | 3.8 (3.4) |
| 〈I/σ(I)〉 | 8.9 (3.2) |
| Rsyn† (%) | 10.6 (39.3) |
| Rp.i.m.‡ (%) | 5.4 (27.0) |
| B factor from Wilson plot (Å2) | 30.1 |
R
sym = 100 × 
, where I
i(hkl) is the intensity of the ith individual measurement of the reflection with Miller indices hkl and 〈I(hkl)〉 is the mean intensity of all measurements of I(hkl), calculated for I ≥ 3σ(I).
R
p.i.m. = 100 × 
, where I
i(hkl) is the intensity of the ith individual measurement of the reflection with Miller indices hkl and 〈I(hkl)〉 is the mean intensity of all measurements of I(hkl), calculated for I ≥ 3σ(I); N is the redundancy or multiplicity of the observed reflection (Weiss, 2001 ▶; Diederichs & Karplus, 1997 ▶).