Table 1.
Data collection and refinement statistics
| Data collection | Hg-SAD | Native |
|---|---|---|
| Beamline | ESRF/ID23-1 | ESRF/ID29 |
| Wavelength (Å) | 1.00725 | 0.9792 |
| Space group | P6522 | |
| a=b, c (Å) | 54.20, 269.86 | 54.26, 269.98 |
| Resolution rangea | 50–2.3 (2.42–2.30) | 20–2.15 (2.27–2.15) |
| Rmergea,b | 0.041 (0.082) | 0.057 (0.121) |
| No. of observations | 366 260 | 115 100 |
| No. of unique reflections | 10 521 | 13 680 |
| Completenessa (%) | 91.8 (65.1) | 98.6 (91.8) |
| Redundancya | 34.8 (21.6) | 8.4 (5.2) |
| 〈I/σI〉a | 95.4 (25.4) | 24.0 (10.3) |
| B from Wilson statistics (Å2) | 31.93 | 28.34 |
| Refinement | ||
| Resolution (Å) | 20–2.15 | |
| No. of protein atoms | 1345 | |
| No. of water molecules/ ligand atoms | 127/92 | |
| Rcryst/Rfree (%) | 18.52/22.41 | |
| R.m.s. 1–2 bond distances (Å) | 0.008 | |
| R.m.s. 1–3 bond angles (deg) | 1.268 | |
| Average main/side chain B (Å2) | 41.85/42.98 | |
| Average B solvent/ligand (Å2) | 44.36/61.93 | |
| Average B fatty acids (Å2) | 63.9 | |
| Main chain ΔB, bonded atoms (Å2) | 1.34/1.75 | |
| Ramachadran plot | ||
| Residues in most favored regions | 92.4% | |
| Residues in additional allowed regions | 7.0% | |
| Residues in generously allowed regions | 0.6% | |
| aValues in parentheses are for the highest resolution shell. | ||
| bRmerge=∑hkl∑i∣Ihkl−〈Ihkli〉∣/∑hkl∑i〈Ihkli〉; Rcryst=∑∣∣Fo∣−∣Fc∣∣/∑∣Fo∣; target mean values and standard deviations are given in parentheses. | ||