7VS0
crystal structure of BRD2-BD2 in complex with purine derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-06 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54056 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 52.496, 71.782, 32.124 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.890 - 1.250 |
| R-factor | 0.1435 |
| Rwork | 0.142 |
| R-free | 0.17880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xhk |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.793 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.890 | 1.270 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.068 | 0.331 |
| Number of reflections | 33667 | 1545 |
| <I/σ(I)> | 22.88 | |
| Completeness [%] | 98.2 | 92.1 |
| Redundancy | 3.8 | 2.5 |
| CC(1/2) | 1.000 | 0.960 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 300 | PEG MME 2000, 50mM Tris, 50mM NaCl |
