5S9Q
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-06-20 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 |
| Unit cell lengths | 42.120, 59.770, 63.330 |
| Unit cell angles | 66.20, 81.91, 89.74 |
Refinement procedure
| Resolution | 41.630 - 1.850 |
| R-factor | 0.1972 |
| Rwork | 0.196 |
| R-free | 0.21210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mxf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.920 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.630 | 1.950 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 45954 | |
| <I/σ(I)> | 10.8 | 2.4 |
| Completeness [%] | 96.3 | 95.5 |
| Redundancy | 3.5 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 200mM Sodium Formate, pH 7.0, 20%(w/v) PEG3350 |
