4NR8
Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-07-07 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54180 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.052, 50.755, 58.661 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.550 - 1.635 |
| R-factor | 0.2147 |
| Rwork | 0.213 |
| R-free | 0.24580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.684 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER (2.3.0) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 19.550 | 19.550 | 1.720 |
| High resolution limit [Å] | 1.630 | 5.170 | 1.630 |
| Rmerge | 0.110 | 0.050 | 0.570 |
| Number of reflections | 14304 | ||
| <I/σ(I)> | 11.6 | 22.8 | 2 |
| Completeness [%] | 95.9 | 97.4 | 95.9 |
| Redundancy | 4 | 3.8 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2M NaI, 0.1M BTProp pH 8.5, 20.0% PEG 3350, 10% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
