4HXM
Brd4 Bromodomain 1 complex with N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}BUTANAMIDE 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 | 2012-10-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.070, 47.130, 79.230 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.387 - 1.500 |
R-factor | 0.1788 |
Rwork | 0.178 |
R-free | 0.21500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.187 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.3.0) |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.387 | 20.380 | 1.500 |
High resolution limit [Å] | 1.420 | 4.490 | 1.420 |
Rmerge | 0.100 | 0.229 | |
<I/σ(I)> | 9.9 | 5.7 | 3 |
Completeness [%] | 97.1 | 93.6 | 82.6 |
Redundancy | 6 | 5.8 | 3.3 |
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 |