4HBY
Crystal Structure of the first bromodomain of human BRD4 in complex with a 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 | 2012-02-11 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 43.700, 48.470, 61.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.030 - 1.590 |
R-factor | 0.1876 |
Rwork | 0.185 |
R-free | 0.23880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2oss |
RMSD bond length | 0.015 |
RMSD bond angle | 1.641 |
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] | 38.030 | 35.591 | 1.670 |
High resolution limit [Å] | 1.585 | 5.010 | 1.590 |
Rmerge | 0.099 | 0.070 | 0.654 |
Total number of observations | 2809 | 11784 | |
Number of reflections | 18169 | ||
<I/σ(I)> | 8.5 | 7.3 | 1.2 |
Completeness [%] | 99.3 | 99.6 | 98.3 |
Redundancy | 4.6 | 4.3 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0.2M KSCN, 20% PEG3350, 10% EtGly, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |