6FO5
FIRST DOMAIN OF HUMAN BROMODOMAIN BRD4 IN COMPLEX WITH INHIBITOR #17
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-11-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.284, 47.498, 58.468 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.870 - 0.950 |
R-factor | 0.13641 |
Rwork | 0.136 |
R-free | 0.15362 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.030 |
RMSD bond angle | 2.363 |
Data reduction software | XDS (0.53) |
Data scaling software | XDS (0.53) |
Phasing software | PHASER (2.7.17) |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 36.870 | 0.980 |
High resolution limit [Å] | 0.950 | 0.950 |
Rmerge | 0.048 | 1.617 |
Rmeas | 0.052 | 1.819 |
Rpim | 0.019 | 0.806 |
Number of reflections | 78067 | 7498 |
<I/σ(I)> | 16.41 | 0.78 |
Completeness [%] | 99.6 | 96.26 |
Redundancy | 6.8 | 4.7 |
CC(1/2) | 0.999 | 0.434 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 8.5 | 292 | 2.5mM of #17 inhibitor (in DMSO) final concentration. Ratio 1:1 (protein:precipitant. 12mg/mL of BRD4(BD1) protein. Precipitant agent: 0.3M NaNO3; 0.1M NaCl; 22% (w/v) PEG3350; 10% (w/v) ethylene glycol. Cryoprotectant: 10 % (w/v) glycerol. |