7R9C
Cocrystal of BRD4(D1) with N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-12-03 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.979 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 29.948, 37.553, 110.959 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.570 - 1.500 |
R-factor | 0.1703 |
Rwork | 0.168 |
R-free | 0.21570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wgx |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 35.570 | 35.570 | 1.530 |
High resolution limit [Å] | 1.500 | 8.230 | 1.500 |
Rmerge | 0.068 | 0.026 | 1.422 |
Rmeas | 0.076 | 0.029 | 1.601 |
Rpim | 0.034 | 0.012 | 0.715 |
Total number of observations | 94421 | 617 | 3435 |
Number of reflections | 19998 | 138 | 776 |
<I/σ(I)> | 16.6 | 62 | 1 |
Completeness [%] | 97.0 | 90.1 | 80.6 |
Redundancy | 4.7 | 4.5 | 4.4 |
CC(1/2) | 0.998 | 0.998 | 0.539 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | 0.1 M bis-tris propane, 20 % PEG 3350 |