6ODB
Crystal structure of HDAC8 in complex with compound 3
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 | 2014-12-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.99 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 87.915, 90.950, 93.067 |
| Unit cell angles | 90.00, 94.10, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.700 |
| R-factor | 0.19765 |
| Rwork | 0.195 |
| R-free | 0.24068 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1t64 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.291 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.800 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.098 | 0.617 |
| Number of reflections | 38256 | 2838 |
| <I/σ(I)> | 13.6 | 2.3 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.3 | 291 | 0.1M MES pH5.3, 5% PEG6000, 0.12M Gly-Gly-Gly, 2mM TCEP |
