Table 1. X-ray data-collection statistics (ESRF).
Values in parentheses are for the highest resolution shell.
| Method | MAD | Native | |||
|---|---|---|---|---|---|
| Beamline | BM30A | ID29 | |||
| Wavelength (Å) | 0.979207 | 0.979423 | 0.968634 | 0.97899 | |
| Space group | P212121 | P212121 | |||
| Unit-cell parameters at 100 K (Å, °) | a = 53.93, b = 78.56, c = 79.91, α = 90, β = 90, γ = 90 | a = 53.65, b = 78, c = 79.27, α = 90, β = 90, γ = 90 | |||
| Resolution range (Å) | 44.7–2.3 (2.39–2.3) | 44.7–2.3 (2.39–2.3) | 44.7–2.3 (2.39–2.3) | 44.7–2.0 (2.11–2.0) | 55.55–1.55 (1.63–1.55) |
| Observations | 54428 (3782) | 54508 (3818) | 55734 (4480) | 87010 (12546) | 343773 (50469) |
| Unique reflections | 13392 (1184) | 13411 (1202) | 13593 (1312) | 20962 (3061) | 48953 (7069) |
| Multiplicity | 4.0 (3.2) | 4.0 (3.2) | 4.1 (3.5) | 4.2 (4.2) | 7.0 (7.1) |
| Completeness (%) | 99.3 (99.3) | 99.3 (99.3) | 99.6 (99.6) | 99.9 (99.9) | 99.9 (99.9) |
| 〈I/σ(I)〉† | 5.6 (3.6) | 5.9 (3.5) | 5.6 (3.6) | 4.6 (2.6) | 8.3 (2.2) |
| Rmerge‡ | 7.6 (18.3) | 7.5 (19.1) | 8.2 (18.4) | 8.8 (26.0) | 5.8 (34.7) |
†
〈I/σ(I)〉 is the mean signal-to-noise ratio, where I is the integrated intensity of a measured reflection and σ is the estimated error in the measurement.
‡
R
merge = 
, where Ii(hkl) is the integrated intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the mean recorded intensity of reflection hkl over multiple observations.