Table 1.
Data collection, MAD structure solution, and refinement statistics
| Data Collection | ||||
|---|---|---|---|---|
| Native | Se-Met Peak | Se-Met Inflection | Se-Met Remote | |
| Wavelength (Å) | 0.97918 | 0.97857 | 0.97914 | 0.95682 |
| Space group | P43212 | |||
| Cell parameters (Å) | a = b = 114.0, c = 64.3 | |||
| Resolution (Å) | 50-2.64 (2.69-2.64) | 50-3.15 (3.20-3.15) | 50-3.42 (3.48-3.42) | 50-3.25 (3.31-3.25) |
| No. of reflections | 90969 | 54421 | 43482 | 50373 |
| No. of unique reflections | 12812 | 13826 | 10963 | 12741 |
| Completeness (%) | 97.7 (99.2) | 97.2 (99.2) | 97.7 (100.0) | 97.8 (99.8) |
| Rsyma | 0.049 (0.411) | 0.099 (0.433) | 0.108 (0.433) | 0.084 (0.464) |
| I/σ(I) | 38.4 (4.5) | 12.1 (3.2) | 13.2 (3.1) | 16.3 (2.9) |
| MAD Structure Solution Statistics | ||||
|---|---|---|---|---|
| Resolution cutoff (Å) | 3.42 | |||
| No. of anomalous sites found | 4 (of 4) | |||
| Mean figure of merit (FOM) | 0.73 | |||
| Overall Z-score | 40.8 | |||
| Refinement statistics | ||||
|---|---|---|---|---|
| Resolution range | 40-2.64 Å | |||
| R factor, % | 23.7 (43.9) | |||
| Rfree, % | 27.0 (46.2) | |||
| Atoms (protein/solvent) | 1231, 44 | |||
| Mean B-values (Å2) | ||||
| Overall | 75.0 | |||
| Main chain | 63.2 | |||
| Side chain | 61.0 | |||
| Rmsd from ideal | ||||
| Bonds mainchain | 0.032 Å | |||
| Bonds sidechain | 0.281 Å | |||
| Angles mainchain | 0.6 deg | |||
| Angles sidechain | 1.2 deg | |||
| Ramachandran plot, % | ||||
| Most favored | 93.6 | |||
| Additionally allowed | 6.4 | |||
| Generously allowed | 0.0 | |||
| Disallowed | 0.0 | |||
| Missing residues | 158-172 | |||
Data for outermost resolution shell are given in parenthesis
a
Rsym = ΣΣj |Ij – <I>|/Σ<I>