4O75
Crystal structure of the first bromodomain of human BRD4 in complex with FOSTAMATINIB
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 | 2013-10-31 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.939, 49.610, 60.845 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.704 - 1.550 |
Rwork | 0.157 |
R-free | 0.19930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.011 |
RMSD bond angle | 1.426 |
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 | 1.580 |
High resolution limit [Å] | 1.550 | 1.550 |
Number of reflections | 24998 | |
<I/σ(I)> | 46.7 | 5.5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 7.1 | 6.7 |
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 FOSTAMATINIB, VAPOR DIFFUSION, HANGING DROP, temperature 291K |