4MEN
Crystal Structure of the first bromodomain of human BRD4 in complex with a 5-methyl-triazolopyrimidine 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 | 2012-03-16 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.52 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.519, 44.229, 78.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.600 - 1.810 |
R-factor | 0.1658 |
Rwork | 0.163 |
R-free | 0.21900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.016 |
RMSD bond angle | 1.581 |
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] | 28.600 | 28.600 | 1.900 |
High resolution limit [Å] | 1.800 | 5.710 | 1.800 |
Rmerge | 0.144 | 0.083 | 0.590 |
Number of reflections | 12486 | ||
<I/σ(I)> | 7.7 | 3.4 | 1.3 |
Completeness [%] | 99.9 | 99.3 | 99.7 |
Redundancy | 4.3 | 3.9 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.20M Na(malonate), 0.1M BTProp, 20.0% PEG 3350 10.0% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |