Table I. MAD data collection and phasing statistics.
| λ1 (peak) | λ2 (inflection) | λ3 (high energy remote) | |
|---|---|---|---|
| Wavelength (Å) | 0.979471 | 0.979595 | 0.964237 |
| f′/f′ | –7.65/4.74 | –9.30/2.98 | –5.20/3.70 |
| No. of unique reflections | 105 550 | 105 651 | 105 088 |
| Average multiplicity | 2.1 | 2.1 | 2.2 |
| Completeness (%) | 99.4 (99.5) | 99.4 (99.5) | 99.4 (99.5) |
| <I>/σI | 18.0 (2.9) | 17.8 (2.6) | 20.3 (2.7) |
| Rmergea | 5.6 (22.2) | 6.1 (33.4) | 4.3 (29.8) |
| Phasing powerb | 2.95 | 2.19 | 2.18 |
| Space group | P21 | ||
| Resolution range (Å) | 51.0–2.6 | ||
| Unit cell dimensions | a = 75.25, b = 128.26, c = 94.91 Å, β = 105.01° |
aRmerge = Σ∣(Ihkl) – <I>∣/Σ(Ihkl), where Ihkl is the integrated intensity of a given reflection. For Rmerge, completeness and I/σI, the numbers in parentheses refer to data in the highest resolution shell.
bPhasing power is defined as <fH>/residual, where <fH> is the r.m.s. of the heavy atom structure factor amplitudes in the derivative, and the residual is the r.m.s. of the lack of closure error.