5HM0
Crystal structure of the first bromodomain of human BRD4 bound to benzoisoxazoloazepine 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-26 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 33.682, 47.722, 78.184 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.730 - 1.395 |
| R-factor | 0.19205 |
| Rwork | 0.190 |
| R-free | 0.22619 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.486 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.460 |
| High resolution limit [Å] | 1.395 | 1.395 |
| Rmerge | 0.065 | 0.583 |
| Number of reflections | 25403 | |
| <I/σ(I)> | 22.6 | |
| Completeness [%] | 99.2 | 94.6 |
| Redundancy | 6.5 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 3.4-3.8 M sodium formate, 0.1 M Tris pH 7.8, and 10% glycerol. |
