Table 2.
Data collection and refinement statistics. Processing statistics have been presented elsewhere [1].
| Data collection | LysEdge50 | LysCenter50 | LysEdge100 | LysCenter100 |
|---|---|---|---|---|
| X-ray Source | 1C, PLS-II | 1C, PLS-II | 1C, PLS-II | 1C, PLS-II |
| X-ray energy (eV) | 15,860 | 15,860 | 15,860 | 15,860 |
| X-ray exposure (ms) | 50 | 50 | 100 | 100 |
| Hits images | 22,181 | 27,346 | 17,532 | 28,579 |
| Indexed images | 17,987 | 20,064 | 14,410 | 23,708 |
| Indexed patterns | 31,109 | 31,376 | 27,453 | 43,357 |
| Used patterns | 25,000 | 25,000 | 25,000 | 25,000 |
| Space group | P43212 | P43212 | P43212 | P43212 |
| Cell dimension (Å) | ||||
| a | 78.88 | 78.88 | 78.88 | 78.88 |
| b | 78.88 | 78.88 | 78.88 | 78.88 |
| c | 38.05 | 38.05 | 38.05 | 38.05 |
| Resolution (Å) | 80.6–1.70 (1.76–1.70) | 80.6–1.70 (1.76–1.70) | 80.6–1.70 (1.76–1.70) | 80.6–1.70 (1.76–1.70) |
| Unique reflections | 14,189 (1380) | 14,189 (1380) | 14,189 (1380) | 14,189 (1380) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) |
| Redundancy | 925.4 (503.9) | 551.7 (300.5) | 1256.7 (687.5) | 830.0 (455.6) |
| SNR | 6.78 (1.76) | 6.13 (1.50) | 6.73 (1.79) | 6.51 (1.88) |
| CC | 0.9880 (0.4404) | 0.9881 (0.4314) | 0.9891 (0.4787) | 0.9876 (0.5542) |
| CC* | 0.9969 (0.7820) | 0.9970 (0.7763) | 0.9972 (0.8046) | 0.9968 (0.8445) |
| Rsplit (%) | 11.99 (71.60) | 12.43 (82.83) | 12.23 (64.22) | 12.35 (59.72) |
| Refinement | ||||
| Resolution (Å) | 55.78–1.70 | 55.78–1.70 | 55.78–1.70 | 55.78–1.70 |
| Rwork | 21.14 (28.18) | 21.77 (30.01) | 22.55 (27.90) | 22.73 (25.82) |
| Rfree | 23.15 (33.21) | 23.41 (37.84) | 25.63 (34.56) | 25.64 (29.94) |
| R.m.s. deviations | ||||
| Bonds (Å) | 0.008 | 0.015 | 0.004 | 0.009 |
| Angles (°) | 1.100 | 1.473 | 0.758 | 2.383 |
| B factors (Å2) | ||||
| Protein | 22.17 | 21.02 | 20.40 | 19.45 |
| Ligand | 26.28 | 26.33 | 23.55 | 22.37 |
| Water | 35.43 | 32.06 | 32.27 | 32.23 |
| Ramachandran plot | ||||
| Favored (%) | 99.21 | 99.43 | 99.21 | 99.21 |
| Allowed (%) | 0.79 | 0.57 | 0.79 | 0.79 |
| PDB | 8H8T | 8H8U | 8H8V | 8H8W |