8B5H
C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH (R)-7-((R)-1,2-dihydroxyethyl)-1,3-dimethyl-5-(1-methyl-1H-pyrazol-4-yl)-1,3-dihydro-2H-benzo[d]azepin-2-one
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-02-11 |
Detector | RIGAKU SATURN A200 |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 71.829, 52.503, 32.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.060 - 1.603 |
Rwork | 0.157 |
R-free | 0.17930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in house |
RMSD bond length | 0.003 |
RMSD bond angle | 1.166 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 32.060 | 1.690 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.020 | 0.075 |
Number of reflections | 15964 | 1869 |
<I/σ(I)> | 42.1 | 14 |
Completeness [%] | 96.7 | 79.9 |
Redundancy | 5.2 | 3.5 |
CC(1/2) | 0.999 | 0.978 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 30% PEG 300, 0.1M MES buffer pH6.5 |