7REM
Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with dual BRD4-JAK2 inhibitor PN1-050
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-09-20 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.140, 44.090, 78.470 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.300 - 1.800 |
R-factor | 0.1804 |
Rwork | 0.178 |
R-free | 0.22640 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.19_4085) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.300 | 34.300 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.035 | 0.026 | 0.252 |
Rmeas | 0.039 | 0.029 | 0.302 |
Total number of observations | 63999 | ||
Number of reflections | 12769 | 169 | 935 |
<I/σ(I)> | 27.2 | 46.04 | 4.17 |
Completeness [%] | 99.6 | 96.6 | 99.9 |
Redundancy | 5.012 | 5.544 | 3.195 |
CC(1/2) | 0.999 | 0.999 | 0.949 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.2 M Ammonium sulphate, 0.15 M Sodium chloride, 0.1 M Tris (pH 8.5), 25 % w/v PEG 3,350 |