7MCF
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
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 | 2015-03-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 87.912, 89.356, 36.554 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.890 - 2.190 |
| R-factor | 0.2055 |
| Rwork | 0.204 |
| R-free | 0.23370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3uvw |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.960 | 2.680 |
| High resolution limit [Å] | 2.190 | 2.190 |
| Number of reflections | 15428 | 6871 |
| <I/σ(I)> | 14.3 | 5.5 |
| Completeness [%] | 99.8 | 99.7 |
| Redundancy | 5.9 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 100 mM Tris, PH 7.0, 100 mM NaCl, 30%(w/v) PEG 3000 |
