7EO5
Crystal structure of pyrano 1,3, oxazine derivative in complex with the second bromodomain of BRD2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-15 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54056 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 52.102, 71.121, 31.852 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.070 - 2.000 |
| R-factor | 0.176 |
| Rwork | 0.174 |
| R-free | 0.22360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5xhe |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.877 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18_3855) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.750 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.078 | 0.260 |
| Number of reflections | 13233 | 610 |
| <I/σ(I)> | 23.02 | |
| Completeness [%] | 98.5 | |
| Redundancy | 3.3 | |
| CC(1/2) | 0.980 | 0.860 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 50 mM Tris pH 7.5, 50 mM NaCl, 30% PEG MME 2000 |
