4Z1Q
Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-02-23 |
Detector | RAYONIX MX300HS |
Wavelength(s) | 1.000 |
Spacegroup name | P 1 |
Unit cell lengths | 30.293, 39.501, 57.230 |
Unit cell angles | 83.07, 75.35, 89.85 |
Refinement procedure
Resolution | 50.000 - 1.399 |
R-factor | 0.2053 |
Rwork | 0.203 |
R-free | 0.24230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Internal model |
RMSD bond length | 0.022 |
RMSD bond angle | 2.064 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.450 |
High resolution limit [Å] | 1.399 | 3.020 | 1.399 |
Rmerge | 0.071 | 0.035 | 0.428 |
Rmeas | 0.100 | 0.050 | 0.606 |
Rpim | 0.071 | 0.035 | 0.428 |
Total number of observations | 75841 | ||
Number of reflections | 42635 | ||
<I/σ(I)> | 10.9 | ||
Completeness [%] | 84.9 | 92.2 | 54.6 |
Redundancy | 1.8 | 2 | 1.1 |
CC(1/2) | 0.993 | 0.617 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M sodium chloride, 0.1 M Bis-Tris pH 6.5, and 25% polyethylene glycol (PEG) 3350 |