5CRZ
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 | OTHER |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-06-22 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.97852 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 34.920, 47.340, 78.370 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.520 - 2.120 |
R-factor | 0.2274 |
Rwork | 0.226 |
R-free | 0.25670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mxf |
RMSD bond length | 0.007 |
RMSD bond angle | 1.108 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.9) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 78.370 | 78.370 | 2.180 |
High resolution limit [Å] | 2.120 | 8.990 | 2.120 |
Rmerge | 0.097 | 0.063 | 0.251 |
Rpim | 0.039 | 0.027 | 0.094 |
Total number of observations | 54180 | 863 | 5202 |
Number of reflections | 7346 | ||
<I/σ(I)> | 10.8 | 16.4 | 5.7 |
Completeness [%] | 94.1 | 97.8 | 99.7 |
Redundancy | 7.4 | 6.5 | 8.1 |
CC(1/2) | 0.993 | 0.991 | 0.985 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 277 | 20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, pH 8.0 |