Table 1. Data collection and refinement statistics.
| Bd3460 native | Bd3460 iodine derivative | Bd3459 K38M,S70A variant | Bd3459:Bd3460 complex | Bd0816:Bd3460 complex | Bd3459:Bd3460 PenG | |
|---|---|---|---|---|---|---|
| Accession code | 5CEA | — | 5CEB | 5CEC | 5CER | 5CED |
| Data collection | ||||||
| Space group | P212121 | P212121 | P1 | P212121 | P21212 | P212121 |
| Cell dimensions | ||||||
| a, b, c (Å) | 57.43, 99.64, 173.70 | 57.13, 99.18, 173.33 | 55.93, 65.04, 73.82 | 51.61, 59.17, 192.27 | 212.32, 237.45, 90.90 | 51.54, 59.16, 192.04 |
| α, β, γ(°) | 90, 90, 90 | 90, 90, 90 | 63.89, 83.27, 83.20 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 1.85 (1.95–1.85)* | 2.4 (2.53–2.4) | 1.93 (1.98–1.93) | 1.36 (1.4–1.36) | 2.48 (2.54–2.48) | 2.02 (2.07–2.02) |
| Rsym | 7.0 (49.3) | 6.3 (31.0) | 3.6 (76.6) | 3.2 (51.6) | 15.6 (75.3) | 6.7 (67.2) |
| Rpim | 6.0 (42.9) | 1.6 (26.7) | 2.5 (54.9) | 2.0 (41.9) | 4.6 (21.5) | 3.1 (30.8) |
| CC 1/2† | 0.99 (0.65) | 0.99 (0.79) | 0.99 (0.78) | 0.99 (0.78) | 0.99 (0.85) | 0.99 (0.80) |
| I,/σI | 10.0 (2.5) | 34.4 (2.7) | 16.2 (1.6) | 23.4 (2.4) | 15.1 (3.8) | 16.2 (2.8) |
| Completeness(%) | 99.0 (100.0) | 89.5 (47.8) | 85.7 (79.2) | 97.2 (77.8) | 99.0 (99.5) | 99.9 (99.9) |
| Redundancy | 3.8 (3.7) | 13.9 (2.0) | 3.8 (3.7) | 6.0 (3.7) | 13.5 (14.0) | 6.5 (6.7) |
| Refinement | ||||||
| Resolution (Å) | 1.85 | — | 1.93 | 1.36 | 2.48 | 2.02 |
| Rwork/Rfree | 17.8/21.0 | — | 19.8/23.2 | 14.3/16.9 | 21.7/24.9 | 17.3/20.7 |
| r.m.s. deviations | ||||||
| Bond lengths (Å) | 0.017 | — | 0.016 | 0.011 | 0.014 | 0.014 |
| Bond angles (°) | 1.75 | — | 1.63 | 1.44 | 1.68 | 1.60 |
*Values in parentheses are for highest resolution shell.
†CC 1/2 is the correlation coefficient between two random half data sets.