7M16
Triazole-based BET family bromodomain inhibitor bound to BRD4(D1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 80 |
Detector technology | PIXEL |
Collection date | 2018-04-16 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.551, 47.398, 79.816 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.530 - 1.420 |
R-factor | 0.1944 |
Rwork | 0.193 |
R-free | 0.21460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.005 |
RMSD bond angle | 0.897 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.530 | 1.469 |
High resolution limit [Å] | 1.418 | 1.418 |
Rmerge | 0.071 | 0.463 |
Rmeas | 0.080 | |
Number of reflections | 23920 | 2279 |
<I/σ(I)> | 19.55 | |
Completeness [%] | 98.6 | |
Redundancy | 4.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 0.2 M sodium nitrate, 20% (v/v) PEG 3350 and 10% ethylene glycol |