6HU3
Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-25 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.072522 |
Spacegroup name | P 1 |
Unit cell lengths | 70.640, 70.430, 97.920 |
Unit cell angles | 75.48, 78.20, 86.17 |
Refinement procedure
Resolution | 48.945 - 1.655 |
R-factor | 0.1633 |
Rwork | 0.162 |
R-free | 0.19350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bz5 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.898 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.950 | 1.715 |
High resolution limit [Å] | 1.655 | 1.655 |
Rmerge | 0.043 | 0.886 |
Number of reflections | 196636 | 18437 |
<I/σ(I)> | 14.93 | 1.23 |
Completeness [%] | 92.3 | 86.22 |
Redundancy | 3.7 | 3.6 |
CC(1/2) | 0.999 | 0.509 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M NA,K L-TARTRATE, 21% (W/V) PEG3350 |