4MEO
Crystal Structure of the first bromodomain of human BRD4 in complex with a 2-methyl-quinoline ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2012-03-17 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.52 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.500, 44.180, 78.010 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.240 - 1.720 |
R-factor | 0.1676 |
Rwork | 0.165 |
R-free | 0.21260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.016 |
RMSD bond angle | 1.554 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.3.0) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.240 | 29.240 | 1.810 |
High resolution limit [Å] | 1.720 | 5.420 | 1.720 |
Rmerge | 0.101 | 0.042 | 0.619 |
Number of reflections | 14452 | ||
<I/σ(I)> | 9.2 | 14.8 | 1.2 |
Completeness [%] | 99.8 | 99.5 | 99.1 |
Redundancy | 4.4 | 4 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 0.20M LiCl, 0.1M TRIS, 20.0% PEG 6K, 10.0% EtGly, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |