Table 2.
Data collection and refinement statistics
| Data collection | |||
|---|---|---|---|
| PDB ID | 3U5J | 3U5K | 3U5L |
| BRD4 ligand | Alprazolam | Midazolam | BzT-7 |
| Space group | P2(1)2(1)2(1) | P3(1) | P2(1)2(1)2(1) |
| Cell dimensions: a, b, c (Å) | 37.30, 44.21, 78.36 | 89.55, 89.55, 64.41 | 37.36, 43.13, 78.38 |
| α, β, γ (deg) | 90.00, 90.00, 90.00 | 90.00, 90.00, 120.00 | 90.00, 90.00, 90.00 |
| Resolutiona (Å) | 1.60 (1.69–1.60) | 1.80 (1.90–1.80) | 1.39 (1.46–1.39) |
| Unique observationsa | 17,472 (2392) | 51,230 (6551) | 25,967 (3709) |
| Completenessa (%) | 98.6 (95.3) | 95.7 (83.9) | 96.9 (96.9) |
| Redundancy⁎ | 6.3 (5.3) | 4.1 (3.4) | 6.7 (6.9) |
| Rmergea | 0.056 (0.225) | 0.102 (0.522) | 0.063 (0.239) |
| I/σIa | 20.7 (6.4) | 7.8 (2.1) | 18.4 (7.4) |
| Refinement | |||
| Resolution (Å) | 1.60 | 1.80 | 1.39 |
| Rwork/Rfree (%) | 14.6/17.7 | 20.9/25.9 | 11.1/14.2 |
| Number of atoms (p/o/w)b | 1098/38/216 | 4055/92/231 | 1125/27/218 |
| B-factors (Å2) (p/o/w)b | 11.57/15.77/26.53 | 20.34/31.67/19.97 | 8.67/6.76/25.16 |
| r.m.s.d bonds (Å) | 0.015 | 0.016 | 0.013 |
| r.m.s.d angles (o) | 1.538 | 1.640 | 1.700 |
| Ramachadran Favoured (%) | 97.52 | 96.71 | 97.30 |
| Allowed (%) | 2.48 | 3.09 | 2.70 |
| Disallowed (%) | 0.00 | 0.21 | 0.00 |
a
Values in parentheses correspond to the highest resolution shell.
b
(p/o/w): Protein atoms, other (ligand) atoms, water.