5BWZ
Crystal structure of S39E HDAC8 in complex with Droxinostat
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-08-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 53.379, 84.390, 94.639 |
| Unit cell angles | 90.00, 99.37, 90.00 |
Refinement procedure
| Resolution | 42.980 - 1.590 |
| R-factor | 0.143 |
| Rwork | 0.142 |
| R-free | 0.16000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ewf |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.250 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (DEV_1833) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.000 | 1.650 |
| High resolution limit [Å] | 1.590 | 1.590 |
| Rmerge | 0.080 | 0.605 |
| Number of reflections | 110604 | |
| <I/σ(I)> | 19.3 | 4.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.4 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 0.1 M BisTris (pH 6.5), 6% (w/v) PEG 8000, 4 mM TCEP |
