5S9R
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH BMS-986158, 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-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 | 2014-05-04 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.980 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.600, 48.500, 58.100 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 13.540 - 1.850 |
| R-factor | 0.2096 |
| Rwork | 0.208 |
| R-free | 0.23130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mxf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.960 |
| 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 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Number of reflections | 10069 | |
| <I/σ(I)> | 16.2 | 3.2 |
| Completeness [%] | 99.7 | 100 |
| Redundancy | 5.9 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293 | 100mM Bis-Tris Propane, pH 7.82, 200mM sodium iodide, 20%(w/v) PEG3350, 10% (v/v) ethylene glycol |
