5M3A
Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-002 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-06-27 |
| Detector | RIGAKU SATURN 944+ |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.260, 44.180, 78.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.500 - 1.650 |
| R-factor | 0.188 |
| Rwork | 0.187 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2oss |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.880 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.200 | 1.750 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.089 | 0.450 |
| Number of reflections | 13114 | |
| <I/σ(I)> | 18.2 | 1.5 |
| Completeness [%] | 81.6 | 27.2 |
| Redundancy | 7.3 | 1.7 |
| CC(1/2) | 0.590 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 294 | 0.1M HEPES PEG3350 22% Di-Sodium malonate |
