4J0S
Crystal Structure of the first bromodomain of human BRD4 in complex with a 3,5-dimethylisoxazol 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 | 2012-06-17 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.655, 42.981, 79.547 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.490 - 1.840 |
R-factor | 0.1625 |
Rwork | 0.159 |
R-free | 0.22580 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.016 |
RMSD bond angle | 1.571 |
Data reduction software | XDS |
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] | 19.490 | 19.489 | 1.940 |
High resolution limit [Å] | 1.840 | 5.820 | 1.840 |
Rmerge | 0.160 | 0.064 | 0.767 |
Total number of observations | 1781 | 7789 | |
Number of reflections | 11949 | ||
<I/σ(I)> | 8.4 | 8.6 | 1 |
Completeness [%] | 99.2 | 97.7 | 98.1 |
Redundancy | 4.6 | 4.1 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2M Na/KPO4, 20% PEG 3350, 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |