3SVF
Crystal Structure of the first bromodomain of human BRD4 in complex with a dihydro-quinazolin 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 | 2010-06-26 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.52 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.560, 48.980, 60.280 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.640 - 1.975 |
R-factor | 0.1791 |
Rwork | 0.177 |
R-free | 0.22650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.016 |
RMSD bond angle | 1.526 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.16) |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.641 | 28.641 | 2.080 |
High resolution limit [Å] | 1.975 | 6.250 | 1.975 |
Rmerge | 0.185 | 0.065 | 0.745 |
Total number of observations | 1969 | 6720 | |
Number of reflections | 9376 | ||
<I/σ(I)> | 7.5 | 10.3 | 1 |
Completeness [%] | 98.8 | 97.9 | 96.4 |
Redundancy | 6.5 | 5.8 | 5.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.2M Na(OAc), 0.1M BTProp, 20% PEG3350, 10% EtGly, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |