7MCE
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
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 | 2014-05-16 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.980 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 42.500, 42.500, 124.900 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.310 - 1.760 |
| R-factor | 0.2461 |
| Rwork | 0.243 |
| R-free | 0.28820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mxf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.020 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.820 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Number of reflections | 13707 | 1314 |
| <I/σ(I)> | 19.1 | 3 |
| Completeness [%] | 99.7 | 99.8 |
| Redundancy | 10 | 10.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 60% Tacsimate, pH 7.0 |
