4Z1S
Crystal structure of the first bromodomain of human BRD4 with benzotriazolo-diazepine scaffold
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-01-16 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 |
Unit cell lengths | 30.376, 39.508, 57.358 |
Unit cell angles | 82.60, 75.43, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.060 |
R-factor | 0.1871 |
Rwork | 0.185 |
R-free | 0.21960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Internal model of BRD4-BD1 |
RMSD bond length | 0.028 |
RMSD bond angle | 2.347 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.100 |
High resolution limit [Å] | 1.060 | 1.060 |
Number of reflections | 105981 | |
<I/σ(I)> | 14.6 | 2.2 |
Completeness [%] | 91.4 | 77.9 |
Redundancy | 2.1 | 1.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M potassium sodium tartrate and 20% PEG 3350 |