6DML
A multiconformer ligand model of 3,5 dimethylisoxaxole bound to the bromodomain of human BRD4
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 | 2013-01-28 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.570, 48.850, 61.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.135 - 1.500 |
R-factor | 0.1476 |
Rwork | 0.145 |
R-free | 0.19230 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.306 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX (1.11_2558) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.140 | 1.580 |
High resolution limit [Å] | 1.500 | 1.500 |
Number of reflections | 21405 | |
<I/σ(I)> | 15.5 | |
Completeness [%] | 15.5 | |
Redundancy | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 20% PEG3350, 0.2M NANO3, 0.1M BIS-TRIS-PROPANE PH8.5 |