4Z1S
Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-01-16 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 |
| Unit cell lengths | 30.376, 39.508, 57.358 |
| Unit cell angles | 82.60, 75.43, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.060 |
| R-factor | 0.1871 |
| Rwork | 0.185 |
| R-free | 0.21960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Internal model of BRD4-BD1 |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.347 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.100 |
| High resolution limit [Å] | 1.060 | 1.060 |
| Number of reflections | 105981 | |
| <I/σ(I)> | 14.6 | 2.2 |
| Completeness [%] | 91.4 | 77.9 |
| Redundancy | 2.1 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M potassium sodium tartrate and 20% PEG 3350 |
