7V1U
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZJ12
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 193 |
Detector technology | PIXEL |
Collection date | 2021-07-08 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97852 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.730, 46.810, 77.380 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.050 - 1.820 |
R-factor | 0.195 |
Rwork | 0.192 |
R-free | 0.25900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5z1s |
RMSD bond length | 0.020 |
RMSD bond angle | 2.121 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless (0.5.32) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.050 | 1.860 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.090 | 0.192 |
Rmeas | 0.096 | 0.205 |
Rpim | 0.034 | 0.070 |
Total number of observations | 99072 | |
Number of reflections | 12201 | 707 |
<I/σ(I)> | 13.9 | |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 8.1 | 8.5 |
CC(1/2) | 0.997 | 0.990 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 30% PEG5000, 0.2M (NH4)2SO4, 0.1M MES monohydrate, PH6.5 |