5CRM
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 BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-10 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97923 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 34.490, 47.310, 77.980 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.450 - 1.990 |
R-factor | 0.16695 |
Rwork | 0.165 |
R-free | 0.20084 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.486 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.12) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.310 | 47.310 | 2.040 |
High resolution limit [Å] | 1.990 | 9.120 | 1.990 |
Rmerge | 0.048 | 0.032 | 0.100 |
Rpim | 0.022 | 0.015 | 0.044 |
Total number of observations | 50862 | 590 | 3772 |
Number of reflections | 8601 | ||
<I/σ(I)> | 24.5 | 31.3 | 12.6 |
Completeness [%] | 92.9 | 94.8 | 99.3 |
Redundancy | 5.9 | 4.8 | 6 |
CC(1/2) | 0.999 | 0.999 | 0.994 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 20% PEG3350, 0.2M NaNO3, 0.1M HEPES, 10% EtGhly, PH 6.5 |