8WY7
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL10U2 |
Synchrotron site | SSRF |
Beamline | BL10U2 |
Temperature [K] | 80 |
Detector technology | PIXEL |
Collection date | 2023-07-16 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 140.150, 140.150, 134.299 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 121.370 - 2.830 |
R-factor | 0.20842 |
Rwork | 0.205 |
R-free | 0.28074 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 1.870 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MERLOT |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 134.300 | 2.980 |
High resolution limit [Å] | 2.830 | 2.830 |
Rmerge | 0.208 | 0.949 |
Rmeas | 0.214 | 0.971 |
Rpim | 0.052 | 0.204 |
Total number of observations | 317495 | 56702 |
Number of reflections | 18153 | 2736 |
<I/σ(I)> | 20 | 2.4 |
Completeness [%] | 94.7 | |
Redundancy | 17.5 | 20.7 |
CC(1/2) | 0.998 | 0.803 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 2.0 M Sodium formate, 0.1 M Tris pH 8.5 |