6S25
Crystal Structure of the first bromodomain of BRD4 in complex with a benzodiazepine ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-02-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.247, 44.228, 78.512 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 28.500 - 1.100 |
| R-factor | 0.1246 |
| Rwork | 0.124 |
| R-free | 0.14480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.981 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.510 | 28.510 | 1.160 |
| High resolution limit [Å] | 1.100 | 3.480 | 1.100 |
| Rmerge | 0.044 | 0.421 | |
| Rmeas | 0.070 | 0.048 | 0.493 |
| Rpim | 0.028 | 0.019 | 0.251 |
| Number of reflections | 53306 | 1871 | 7537 |
| <I/σ(I)> | 13.9 | 12.2 | 1.8 |
| Completeness [%] | 99.6 | 99.7 | 97.7 |
| Redundancy | 5.8 | 5.8 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG6000 10% ethylene glycol 0.2M lithium chloride |
