Table 2.
Data collection and refinement statistics.
| 8B2 apo | 8B2 | 6B2 | h4E6 | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P22121 | P43212 | P1 | P1211 |
| Cell dimensions | ||||
| a, b, c (Å) | 53.4, 67.5, 240.2 | 68.8, 68.8, 198.8 | 54.0, 59.7, 143.8 | 79.2, 65.1, 97.4 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 89.4, 87.3, 82.6 | 90, 112, 90 |
| Resolution (Å) | 1.9 (1.96–1.9) | 1.79 (1.83–1.79) | 2.60 (2.69–2.60) | 2.99 (3.11–2.99) |
| Rmeas | 0.108 (0.559) | 0.078 (0.541) | 0.123 (0.585) | 0.143 (0.737) |
| I/σI | 35 (5.4) | 28.4 (4.3) | 5.92 (1.25) | 10.15 (2.16) |
| Completeness (%) | 94.8 (88.2) | 99.9 (99.78) | 97.60 (92.68) | 99.38 (98.93) |
| Redundancy | 10.7 (11.1) | 6.0 (6.8) | 1.8 (1.8) | 3.8 (3.8) |
| Refinement | ||||
| Resolution (Å) | 35.7–1.9 | 40.3–1.79 | 29.06–2.60 | 48.69– 2.99 |
| No. reflections | 65,961 (6038) | 45,390 (4437) | 53,304 (5074) | 18,575 (1841) |
| Rwork/Rfree | 18.3/23.5 | 17.8/21.8 | 19.1/23.3 | 20.2/25.9 |
| No. atoms | ||||
| Protein | 857 | 3397 | 13,316 | 6597 |
| Ligand/ion | 0 | 23 | 20 | 16 |
| Water | 1114 | 569 | 382 | 5 |
| B-factors | ||||
| Protein | 26.6 | 24.4 | 34.9 | 59.57 |
| Ligand/ion | 0 | 37.4 | 62.5 | 64.42 |
| Water | 32.3 | 33.9 | 33.4 | 38.35 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.007 | 0.006 | 0.009 | 0.004 |
| Bond angles (°) | 0.88 | 0.91 | 1.32 | 0.98 |
*Values in parentheses are for highest-resolution shell.