4O70
Crystal structure of the first bromodomain of human BRD4 in complex with DINACICLIB
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2013-11-21 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 |
| Unit cell lengths | 30.260, 39.250, 56.020 |
| Unit cell angles | 94.17, 103.03, 89.99 |
Refinement procedure
| Resolution | 19.912 - 1.550 |
| Rwork | 0.179 |
| R-free | 0.23450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.734 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.590 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 34755 | |
| <I/σ(I)> | 9.7 | 3.6 |
| Completeness [%] | 95.5 | 93.6 |
| Redundancy | 2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 12.5 MG/ML BRD4, 5MM HEPES pH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM DINACICLIB, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
