6WW8
BRD4 Bromodomain 1 in complex with triple CDK4/6-PI3K-BET inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-14 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 31 |
| Unit cell lengths | 45.318, 45.318, 61.895 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.145 - 2.302 |
| R-factor | 0.197 |
| Rwork | 0.193 |
| R-free | 0.23520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mxf |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.886 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.150 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 6188 | 614 |
| <I/σ(I)> | 12.03 | 1.9 |
| Completeness [%] | 98.6 | 96.5 |
| Redundancy | 3.3 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 100 mM Tris pH 8.5, 25%(w/v) PEG 3350, and 200 mM NH4Cl |
