6WGX
Cocrystal of BRD4(D1) with a selective inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-14 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9791 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.909, 59.198, 112.604 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.400 - 1.530 |
R-factor | 0.1469 |
Rwork | 0.145 |
R-free | 0.18130 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6uvj |
RMSD bond length | 0.010 |
RMSD bond angle | 0.930 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.18_3845) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 52.400 | 1.585 |
High resolution limit [Å] | 1.530 | 1.530 |
Rmerge | 0.067 | 0.578 |
Number of reflections | 42053 | 3449 |
<I/σ(I)> | 12.34 | |
Completeness [%] | 92.8 | |
Redundancy | 4.7 | |
CC(1/2) | 0.998 | 0.628 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | NaI, pH 8.5, Bis-Tris propane, 20% (v/v) PEG 3350, ethylene glycol |