5VOM
Benzopiperazine BET bromodomain inhibitor in complex with BD1 of Brd4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-07-04 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 |
| Unit cell lengths | 30.210, 39.385, 55.506 |
| Unit cell angles | 95.05, 104.14, 91.58 |
Refinement procedure
| Resolution | 39.180 - 1.670 |
| R-factor | 0.17726 |
| Rwork | 0.175 |
| R-free | 0.21777 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.469 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.180 | 1.770 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmerge | 0.089 | 0.382 |
| Number of reflections | 27843 | |
| <I/σ(I)> | 13.6 | |
| Completeness [%] | 96.1 | 90.7 |
| Redundancy | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 291 | 30% PEG 4000, 0.1 M MES pH 6.8 |
