5EIS
FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR 3-(4-Chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-2 |
Synchrotron site | ESRF |
Beamline | ID23-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2007-05-15 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.87260 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.935, 46.545, 77.658 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.920 - 1.600 |
R-factor | 0.18448 |
Rwork | 0.183 |
R-free | 0.21910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.019 |
RMSD bond angle | 1.859 |
Data reduction software | XDS (Oct 15, 2015;) |
Data scaling software | XDS (Oct 15, 2015;) |
Phasing software | PHASER (2.5.7) |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.700 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.054 | 0.558 |
Number of reflections | 17766 | |
<I/σ(I)> | 14.87 | 2.73 |
Completeness [%] | 99.4 | 98.7 |
Redundancy | 4.6 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 292 | ratio 1:1 (protein:precipitant). 16 mg/mL Brd4_BD1 protein. 2.5 mM inhibitor (in DMSO) final concentration. Protein buffer: 0.1M HEPES (pH 7.5) 0.15 mM NaCl. Precipitant agent: 19% (w/v) PEG 3350, 0.25M ammonium sulfate, 0.1M Tris pH 8.5. Cryoprotectant: 10% (w/v) ethylene glycol |