6ODA
Crystal structure of HDAC8 in complex with compound 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-03 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.993 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 87.750, 91.290, 92.700 |
Unit cell angles | 90.00, 94.09, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.880 |
R-factor | 0.20129 |
Rwork | 0.199 |
R-free | 0.24875 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1t64 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.237 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.950 |
High resolution limit [Å] | 2.880 | 2.880 |
Rmerge | 0.112 | |
Number of reflections | 29616 | 1892 |
<I/σ(I)> | 10.9 | |
Completeness [%] | 99.8 | 99.8 |
Redundancy | 3.79 | 3.83 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.3 | 291 | 0.1M MES pH5.3, 5% PEG6000, 0.06M Gly-Gly-Gly, 4mM TCEP |