7WL4
Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor SLP-50
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL18U1 |
Synchrotron site | SSRF |
Beamline | BL18U1 |
Temperature [K] | 197 |
Detector technology | PIXEL |
Collection date | 2021-06-18 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97915 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.858, 42.484, 107.309 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 107.310 - 1.820 |
R-factor | 0.1855 |
Rwork | 0.183 |
R-free | 0.22120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6viw |
RMSD bond length | 0.012 |
RMSD bond angle | 1.563 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 107.310 | 19.750 | 1.860 |
High resolution limit [Å] | 1.820 | 8.920 | 1.820 |
Rmerge | 0.077 | 0.070 | 0.398 |
Rmeas | 0.084 | 0.076 | 0.431 |
Rpim | 0.032 | 0.029 | 0.163 |
Total number of observations | 2463 | 20211 | |
Number of reflections | 48377 | 413 | 2975 |
<I/σ(I)> | 14.3 | 24.7 | 4.3 |
Completeness [%] | 99.1 | 89.9 | 99.5 |
Redundancy | 6.6 | 6 | 6.8 |
CC(1/2) | 0.997 | 0.996 | 0.954 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1 M Sodium chloride, 0.1 M BICINE pH 9.0, 20% v/v Polyethylene glycol monomethyl ether 550 |