6MH7
Crystal structure of the first bromodomain of human BRD4 in complex with SKT-68, a 1,4,5-trisubstituted imidazole analogue
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-BM |
Synchrotron site | APS |
Beamline | 22-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-02-17 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.750, 59.370, 111.820 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.113 - 1.740 |
R-factor | 0.1546 |
Rwork | 0.153 |
R-free | 0.18480 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4o7b |
RMSD bond length | 0.010 |
RMSD bond angle | 1.271 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.113 | 39.113 | 1.790 |
High resolution limit [Å] | 1.740 | 7.780 | 1.740 |
Rmerge | 0.040 | 0.018 | 0.326 |
Rmeas | 0.043 | 0.020 | 0.350 |
Number of reflections | 29128 | 386 | 2086 |
<I/σ(I)> | 33.44 | 75.08 | 5.94 |
Completeness [%] | 99.4 | 98.7 | 99.1 |
Redundancy | 7.267 | 6.073 | 7.379 |
CC(1/2) | 1.000 | 1.000 | 0.956 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 12.5 mg/mL BRD4, 5 mM HEPES, pH 7.5, 50 mM sodium chloride, 0.5 mM DTT, 50 mM Tris, pH 8.5, 0.1 M ammonium sulfate, 12.5% PEG3350, 10% DMSO, 1 mM SKT-68 |