24KN
Crystal structure of the second bromodomain (BD2) of human BRD2 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 | 2024-03-16 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54056 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 52.527, 71.589, 32.063 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.580 - 1.690 |
| R-factor | 0.1719 |
| Rwork | 0.170 |
| R-free | 0.20890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7vrm |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.949 |
| 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] | 29.580 | 1.730 |
| High resolution limit [Å] | 1.690 | 1.700 |
| Rmerge | 0.146 | 0.509 |
| Rmeas | 0.128 | |
| Number of reflections | 12212 | 430 |
| <I/σ(I)> | 12.6 | |
| Completeness [%] | 93.9 | 66 |
| Redundancy | 3.7 | 2.5 |
| CC(1/2) | 0.980 | 0.762 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 300 | PEG MME 2000, 50mM Tris, 50mM NaCl |
