5TI5
CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH INHIBITOR 8841880
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2014-06-02 |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.120, 46.510, 77.830 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.457 - 1.830 |
R-factor | 0.1665 |
Rwork | 0.164 |
R-free | 0.21360 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.097 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.457 | 1.880 | |
High resolution limit [Å] | 1.830 | 8.180 | 1.830 |
Rmerge | 0.081 | 0.059 | 0.389 |
Number of reflections | 11742 | ||
<I/σ(I)> | 14.85 | 26.49 | 4.81 |
Completeness [%] | 99.7 | 92 | 99.9 |
Redundancy | 6.9 | ||
CC(1/2) | 0.998 | 0.997 | 0.961 |
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 8841880 |