5DW2
X-ray crystal structure of human BRD4(BD1) in complex with RVX297 to 1.12 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-04-22 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.075 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 37.279, 44.656, 78.015 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.010 - 1.120 |
R-factor | 0.1243 |
Rwork | 0.123 |
R-free | 0.15130 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.032 |
RMSD bond angle | 2.679 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.160 |
High resolution limit [Å] | 1.120 | 2.410 | 1.120 |
Rmerge | 0.055 | 0.028 | 0.458 |
Rmeas | 0.061 | 0.031 | 0.508 |
Rpim | 0.026 | 0.013 | 0.216 |
Total number of observations | 273685 | ||
Number of reflections | 50572 | ||
<I/σ(I)> | 8.3 | ||
Completeness [%] | 99.4 | 99.7 | 98.6 |
Redundancy | 5.4 | 5.4 | 5.3 |
CC(1/2) | 0.999 | 0.885 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.6 | 298 | 30% PEG2000 MME, 0.1 M potassium thiocyanate |