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 |