4HXO
Brd4 Bromodomain 1 complex with 3-{[(3-METHYL-1,2-OXAZOL-5-YL)METHYL]SULFANYL}[1,2,4]TRIAZOLO[4,3-A]PYRIDINE 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 | 32.400, 47.580, 78.320 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.240 - 1.760 |
R-factor | 0.17024 |
Rwork | 0.168 |
R-free | 0.22918 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.020 |
RMSD bond angle | 1.963 |
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] | 30.240 | 1.810 | |
High resolution limit [Å] | 1.760 | 7.870 | 1.760 |
Rmerge | 0.095 | 0.035 | 0.525 |
<I/σ(I)> | 11.58 | 25.25 | 4.16 |
Completeness [%] | 99.6 | 96.5 | 99.8 |
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 |