Table 1.
Data collection and refinement statistics
| Data sets | SAD | High-energy remote |
|---|---|---|
| Wavelength, Å | 1.738 | 1.050 |
| Space group | C2 | C2 |
| Unit cell dimensions | a = 120.9 Å; b = 72.1 Å; c = 106.9 Å; β = 124.3° | a = 120.8 Å; b = 72.0 Å; c = 106.8 Å; β = 124.3° |
| Resolution limits, Å | 50.0 − 1.95 (2.05 − 1.95) | 50.0 − 1.26 (1.35 − 1.26) |
| Independent reflections | 52,026 (6,985) | 194,301 (35,051) |
| Completeness, % | 93.4 (88.9) | 95.5 (92.5) |
| I/σ(I) | 29.2 (13.3) | 19.62 (1.91) |
| Rmerge | 0.053 (0.146) | 0.036 (0.333) |
| Rp.i.m.(ref. 42) | 0.021 (0.057) | 0.037 (0.332) |
| Multiplicity | 7.04 (6.58) | 1.85 (1.65) |
| Phasing power (anomalous) | 1.400 | — |
| RCullis | 0.717 | — |
| Figure of merit | 0.390 | — |
| Correlation (SOLOMON) | 0.723 | — |
| Rwork | — | 0.165 |
| Rfree | — | 0.199 |
| Cruickshank's DPI, Å (ref. 43) | — | 0.057 |
| Overall figure of merit | — | 0.836 |
| Overall correlation coefficient | — | 0.972 |
| rmsd in bond distances, Å | — | 0.010 |
| rmsd in bond angles, ° | — | 1.419 |
Numbers in parentheses represent values for the highest resolution shells. DPI, diffraction precision indicator; SAD, single-wavelength anomalous diffraction.