4MR3
Crystal Structure of the first bromodomain of human BRD4 in complex with a quinazolinone ligand (RVX-OH)
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 | 2013-01-22 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.52 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 41.740, 51.972, 57.539 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.370 - 1.680 |
R-factor | 0.142 |
Rwork | 0.140 |
R-free | 0.18460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.013 |
RMSD bond angle | 1.571 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.5.2) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.370 | 19.370 | 1.770 |
High resolution limit [Å] | 1.680 | 5.310 | 1.680 |
Rmerge | 0.032 | 0.021 | 0.101 |
Number of reflections | 14268 | ||
<I/σ(I)> | 35.4 | 54.8 | 13.9 |
Completeness [%] | 96.7 | 97.6 | 96.7 |
Redundancy | 5.4 | 4.9 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2M NaBr, 0.1M BTProp, 20.0% PEG3350, 10% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |