Table 1. Crystallograhic data and refinement statistics.
| Crystal containing | RcsBBeF | RcsBcrossed | S207C–RcsBcrossed | S207C–RcsBAC |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P 1 | P412121 | P6322 | P212121 |
| Cell dimensions | 37.4, 54.3 | 108.83, 108.83 | 92.95, 92.95 | 69.62, 74.22 |
| a, b, c (Å) | 55.0 | 306.54 | 120.72 | 72.21 |
| α, β, γ (°) | 62.6, 81.6, 80.0 | 90, 90, 90 | 90, 90, 120 | 90, 90, 90 |
| Resolution (Å)a | 48.7–2.1 | 102.6–2.256 | 80.5–2.6 | 75.2–2.5 |
| (2.16–2.10) | (2.264–2.256) | (2.72–2.60) | (2.6–2.5) | |
| Rmerge (%)* | 7.0 (85.1) | 17.5 (288.2) | 6.1 (124.1) | 6.3 (59.0) |
| Rpim (%)* | 3.1 (37.0) | 3.5 (65.2) | 1.4 (30.7) | 2.7 (29.5) |
| Mean I/σI | 16.4 (2.3) | 17.9 (1.7) | 31.8 (2.6) | 17.7 (2.7) |
| Completeness (%) | 97.8 (96.4) | 100 (92.2) | 96.4 (81.0) | 100 (100) |
| Redundancy | 7.1 (7.2) | 25.4 (20.0) | 20.2 (17.8) | 6.8 (5.9) |
| Refinement | ||||
| Resolution (Å) | 2.1 | 2.3 | 2.6 | 2.5 |
| Reflections | 152127/21487 | 2227190/87626 | 195331/9679 | 96094/14033 |
| total/unique | (12541/1736) | (16942/845) | (17096/958) | (9069/1541) |
| R work/Rfree (%) | 0.21/0.26 | 0.22/0.25 | 0.22/0.25 | 0.22/0.27 |
| No. atoms | ||||
| Protein | 3062 | 9375 | 1566 | 3052 |
| Ligand/ion | 8/2 | 48/50 | 10 | |
| Water | 88 | 111 | 12 | 31 |
| B-factors (Å2) | ||||
| Protein | 49.1 | 52.1 | 77.9 | 59.2 |
| Ligand/ion | 28.1/31.5 | 62.6/71.9 | 77.6 | |
| Water | 45.3 | 46.3 | 68.5 | 50.7 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.01 | 0.008 | 0.006 | 0.006 |
| Bond angles (°) | 1.37 | 1.19 | 1.02 | 1.1 |
*A single crystal was used for each structure.
aValues in parentheses are for highest-resolution shell.