7P3S
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 12
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-11-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.006365 |
| Spacegroup name | P 1 |
| Unit cell lengths | 70.390, 70.390, 97.940 |
| Unit cell angles | 78.05, 75.57, 85.69 |
Refinement procedure
| Resolution | 46.515 - 1.546 |
| R-factor | 0.1703 |
| Rwork | 0.169 |
| R-free | 0.19340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bz5 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.849 |
| 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] | 46.520 | 1.640 |
| High resolution limit [Å] | 1.546 | 1.546 |
| Rmerge | 0.057 | 0.477 |
| Number of reflections | 235033 | 37886 |
| <I/σ(I)> | 7.74 | 1.35 |
| Completeness [%] | 90.2 | 89.7 |
| Redundancy | 1.9 | 1.9 |
| CC(1/2) | 0.997 | 0.575 |
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 |
