4Z1Q
Crystal structure of the first bromodomain of human BRD4 bound to benzotriazolo-diazepine scaffold
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 | 2015-02-23 |
| Detector | RAYONIX MX300HS |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 30.293, 39.501, 57.230 |
| Unit cell angles | 83.07, 75.35, 89.85 |
Refinement procedure
| Resolution | 50.000 - 1.399 |
| R-factor | 0.2053 |
| Rwork | 0.203 |
| R-free | 0.24230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | Internal model |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.064 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.450 |
| High resolution limit [Å] | 1.399 | 3.020 | 1.399 |
| Rmerge | 0.071 | 0.035 | 0.428 |
| Rmeas | 0.100 | 0.050 | 0.606 |
| Rpim | 0.071 | 0.035 | 0.428 |
| Total number of observations | 75841 | ||
| Number of reflections | 42635 | ||
| <I/σ(I)> | 10.9 | ||
| Completeness [%] | 84.9 | 92.2 | 54.6 |
| Redundancy | 1.8 | 2 | 1.1 |
| CC(1/2) | 0.993 | 0.617 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M sodium chloride, 0.1 M Bis-Tris pH 6.5, and 25% polyethylene glycol (PEG) 3350 |
