4O76
Crystal structure of the first bromodomain of human BRD4 in complex with TG101209
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2013-11-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.260, 42.200, 113.270 |
| Unit cell angles | 90.00, 105.07, 90.00 |
Refinement procedure
| Resolution | 19.855 - 1.700 |
| Rwork | 0.136 |
| R-free | 0.17050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.343 |
| 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 | 1.740 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 59854 | |
| <I/σ(I)> | 20.7 | 4.6 |
| Completeness [%] | 99.7 | 99.9 |
| Redundancy | 3.7 | 3.7 |
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 TG101209, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
