5CP5
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 | 2015-03-27 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.97776 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 35.670, 47.340, 77.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.410 - 1.790 |
R-factor | 0.1966 |
Rwork | 0.194 |
R-free | 0.24230 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.489 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.12) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0124) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.340 | 47.340 | 1.830 |
High resolution limit [Å] | 1.790 | 8.950 | 1.790 |
Rmerge | 0.076 | 0.063 | 0.267 |
Rpim | 0.023 | 0.019 | 0.084 |
Total number of observations | 136769 | 1348 | 8105 |
Number of reflections | 11567 | ||
<I/σ(I)> | 21.2 | 28.9 | 8.3 |
Completeness [%] | 89.0 | 99.7 | 100 |
Redundancy | 11.8 | 9.9 | 10.9 |
CC(1/2) | 0.998 | 0.998 | 0.985 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20% PEG3350, 0.2M (NH4)2SO4, 0.1M HEPES, 10% EtGhly, pH7.5 |