5DX4
Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-09-07 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.97852 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 38.830, 48.440, 77.420 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.060 - 2.300 |
R-factor | 0.2166 |
Rwork | 0.215 |
R-free | 0.23910 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.009 |
RMSD bond angle | 1.302 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.14) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 77.420 | 77.420 | 2.380 |
High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
Rmerge | 0.114 | 0.086 | 0.188 |
Total number of observations | 29759 | 497 | 2658 |
Number of reflections | 6577 | ||
<I/σ(I)> | 9.2 | 12.2 | 5.1 |
Completeness [%] | 96.3 | 90 | 95.3 |
Redundancy | 4.5 | 3.7 | 4.3 |
CC(1/2) | 0.989 | 0.973 | 0.969 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 277 | 20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly,pH 7.0 |