5KDH
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH A DIHYDROPYRIDOPYRIMIDINE SCAFFOLD INHIBITOR
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 | CCD |
Collection date | 2016-02-17 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 42.120, 48.560, 61.600 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.135 - 1.500 |
Rwork | 0.158 |
R-free | 0.18400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4o7a |
RMSD bond length | 0.009 |
RMSD bond angle | 1.269 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.135 | 100.000 | 1.540 |
High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
Rmerge | 0.038 | 0.029 | 0.354 |
Number of reflections | 20642 | ||
<I/σ(I)> | 27.78 | 54.67 | 5.43 |
Completeness [%] | 99.0 | 98.6 | 98.9 |
Redundancy | 7.1 | 5.6 | 7.3 |
CC(1/2) | 0.999 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 12.5 MG/ML BRD4, 5MM HEPES PH 7.5, 50MM SODIUM CHLORIDE, 0.5MM DTT, 50MM TRIS PH8.5, 0.1M AMMONIUM, SULFATE, 12.5% PEG 3,350, 10% DMSO, 1 MM INHIBITOR |