5S9O
CRYSTAL STRUCTURE OF THE HUMAN BRD2 BD1 BROMODOMAIN IN COMPLEX WITH 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-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 | 2012-10-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 2 3 |
| Unit cell lengths | 134.270, 134.270, 134.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.890 - 2.490 |
| R-factor | 0.1786 |
| Rwork | 0.177 |
| R-free | 0.20030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3aqa |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.000 |
| 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] | 35.890 | 2.620 |
| High resolution limit [Å] | 2.490 | 2.490 |
| Number of reflections | 14315 | |
| <I/σ(I)> | 22.6 | 6.5 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 19.7 | 20.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 200 mM Ammonium Citrate Dibasic, 16%(w/v) PEG 3350 |
