Table 1.
Crystal data collection and refinement statistics
| Iodide HPSE derivative |
apo HPSE (5e8m) |
M04 S00a complex (5e97) |
M04 S02a complex (5e98) |
M09 S05a complex (5e9b) |
dp4 complex (5e9c) |
|
|---|---|---|---|---|---|---|
| Data collection | ||||||
| Beamline | Diamond I02 | Diamond I02 | Diamond I04 | Diamond I02 | Diamond I03 | Diamond I03 |
| Space group | P21 | P21 | P21 | P21 | P21 | P21 |
| Cell dimensions | ||||||
| a, b, c (Å) | 46.3, 70.6, 78.5 | 46.8, 71.0, 79.0 | 45.9, 70.9, 78.2 | 45.8, 71.3, 77.9 | 46.0, 71.1, 78.3 | 46.2, 71.1, 78.6 |
| α, β, γ (°) | 90.0, 94.6, 90.0 | 90.0, 94.2, 90.0 | 90.0, 94.9, 90.0 | 90.0, 95.1, 90.0 | 90.0, 95.1, 90.0 | 90.0, 95.2, 90.0 |
| Resolution (Å) | 52.42−2.15 (2.21−2.15) | 46.64−1.75 (1.78−1.75) | 40.99−1.64 (1.67−1.64) | 38.42−1.63 (1.67−1.63) | 52.52−1.88 (1.92−1.88) | 52.64−1.73 (1.76−1.73) |
| Rmerge | 0.14 (0.90) | 0.05 (0.88) | 0.05 (0.61) | 0.05 (0.97) | 0.06 (1.01) | 0.06 (1.02) |
| I/σI | 16.4 (2.5) | 12.0 (1.7) | 14.2 (1.7) | 11.7 (1.3) | 12.1 (1.5) | 11.3 (1.1) |
| Completeness (%) | 99.5 (98.9) | 100.0 (99.8) | 99.8 (99.8) | 99.5 (99.8) | 99.8 (99.7) | 99.0 (98.4) |
| Redundancy | 6.1 (5.6) | 4.2 (4.1) | 4.0 (3.6) | 4.0 (3.8) | 4.1 (4.2) | 4.0 (3.5) |
| Refinement | ||||||
| Resolution (Å) | 46.64−1.75 | 40.99−1.64 | 38.42−1.63 | 52.52−1.88 | 52.64−1.73 | |
| No. reflections | 49,329 | 57,972 | 58,820 | 38,830 | 49,793 | |
| Rwork/ Rfree | 0.16/0.20 | 0.17/0.20 | 0.17/0.20 | 0.18/0.22 | 0.17/0.21 | |
| No. atoms | ||||||
| Protein | 3669 | 3652 | 3657 | 3652 | 3660 | |
| Ligand/ion | 63 | 66 | 51 | 60 | 72 | |
| Water | 249 | 397 | 223 | 208 | 228 | |
| B-factors | ||||||
| Protein | 36.3 | 28.4 | 36.3 | 42.1 | 35.5 | |
| Ligand/ion | 47.4 | 41.5 | 45.6 | 59.2 | 68.5 | |
| Water | 44.9 | 37.2 | 41.5 | 45.1 | 42.2 | |
| R.m.s deviations | ||||||
| Bond lengths (Å) | 0.015 | 0.014 | 0.014 | 0.015 | 0.015 | |
| Bond angles (°) | 1.74 | 1.67 | 1.66 | 1.75 | 1.78 |