Table 1. X-ray data-collection statistics.
Values in parentheses are for the highest resolution shell.
| MAD | |||
|---|---|---|---|
| Data set | λ1 | λ2 | λ3 |
| Beamline | ESRF/BM30A | ||
| Wavelength (Å) | 1.71006 | 1.71066 | 0.97972 |
| Space group | P212121 | ||
| Unit-cell parameters (Å) | a = 76.34, b = 97.6, c = 141.94 | ||
| Resolution range (Å) | 25–2.7 (2.79–2.7) | 25–2.7 (2.79–2.7) | 25–2.28 (2.4–2.28) |
| Observations | 117477 | 116400 | 231483 |
| Unique reflections | 24873 | 24845 | 44418 |
| Multiplicity | 4.4 (2.0) | 4.3 (2.0) | 5 (2.6) |
| Completeness | 98.0 (89.2) | 97.8 (87.4) | 98.3 (89.7) |
| 〈I/σ(I)〉† | 15.7 (6.3) | 12 (3.4) | 9.3 (2.8) |
| Rsym‡ (%) | 3.2 (10.5) | 4.6 (20.3) | 5.7 (19.7) |
†
〈I/σ(I)〉 is the mean signal-to-noise ratio, where I is the integrated intensity of a measured reflection and σ(I) is the standard deviation of the integrated intensity measurement.
‡
R
sym = 
, where I
h,i is the ith measurement of the integrated intensity of reflection h and 〈Ih〉 is the mean intensity of reflection h over all measurements.