4HXK
Brd4 Bromodomain 1 complex with 6,7-DIHYDROTHIENO[3,2-C]PYRIDIN-5(4H)-YL(1H-IMIDAZOL-1-YL)METHANONE inhibitor
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 | 2012-03-13 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.270, 47.350, 78.720 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.270 - 1.610 |
R-factor | 0.18048 |
Rwork | 0.180 |
R-free | 0.20295 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.025 |
RMSD bond angle | 1.993 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.3.0) |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.270 | 1.650 | |
High resolution limit [Å] | 1.610 | 7.200 | 1.610 |
Rmerge | 0.051 | 0.031 | 0.375 |
<I/σ(I)> | 14.84 | 29.01 | 4.22 |
Completeness [%] | 98.9 | 75.6 | 99.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 3.6M Na formate, 10% glycerol, vapor diffusion, hanging drop, temperature 293K |