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 |
