4IOQ
Crystal Structure of the first bromodomain of BRD4 in complex with pyrrolidin-2-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-05-23 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.200 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.309, 44.396, 78.157 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.080 - 1.500 |
| R-factor | 0.1707 |
| Rwork | 0.170 |
| R-free | 0.19400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.456 |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.080 | 44.396 | 1.580 |
| High resolution limit [Å] | 1.500 | 4.740 | 1.500 |
| Rmerge | 0.047 | 0.373 | |
| Total number of observations | 2204 | 8013 | |
| Number of reflections | 21286 | ||
| <I/σ(I)> | 7.9 | 8.5 | 1.9 |
| Completeness [%] | 99.3 | 98.5 | 98.8 |
| Redundancy | 2.9 | 2.9 | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 277 | 16% PEG 3350, 20% ethylene glycol , pH 7.5, VAPOR DIFFUSION, temperature 277K |
