24KM
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with Nimesulide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 300 |
| Detector technology | PIXEL |
| Collection date | 2024-02-04 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54056 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 36.681, 43.260, 79.591 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.870 - 1.860 |
| R-factor | 0.1985 |
| Rwork | 0.196 |
| R-free | 0.25500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mxf |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.121 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.900 | 1.900 |
| High resolution limit [Å] | 1.860 | 1.870 |
| Rmerge | 0.151 | 0.464 |
| Rmeas | 0.133 | |
| Number of reflections | 10560 | 420 |
| <I/σ(I)> | 18.3 | |
| Completeness [%] | 95.5 | 77.8 |
| Redundancy | 3.8 | 1.8 |
| CC(1/2) | 0.990 | 0.637 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 300 | PEG MME 2000, 100mM Sodium Malonate pH 7.0 |
