7B1T
Crystal structure of BRD4(1) in complex with the inhibitor MPM6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-01-18 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54187 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.310, 44.430, 76.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.050 - 1.920 |
R-factor | 0.1638 |
Rwork | 0.162 |
R-free | 0.18900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lyw |
RMSD bond length | 0.007 |
RMSD bond angle | 0.983 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 33.560 | 33.560 | 1.960 |
High resolution limit [Å] | 1.920 | 9.000 | 1.920 |
Rmerge | 0.133 | 0.079 | 0.360 |
Rmeas | 0.140 | 0.082 | 0.384 |
Rpim | 0.041 | 0.023 | 0.133 |
Total number of observations | 114218 | 1314 | 5571 |
Number of reflections | 10317 | 127 | 688 |
<I/σ(I)> | 12.4 | 18.9 | 4.8 |
Completeness [%] | 100.0 | 98.3 | 100 |
Redundancy | 11.1 | 10.3 | 8.1 |
CC(1/2) | 0.996 | 0.997 | 0.938 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | HEPES, Sodium citrate tribasic dihydrate |