7POZ
Crystal structure of Schistosoma mansoni HDAC8 with DMSO bound in the active site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 11.2C |
| Synchrotron site | ELETTRA |
| Beamline | 11.2C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-09-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 70.738, 70.738, 179.462 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.730 - 1.900 |
| R-factor | 0.1719 |
| Rwork | 0.170 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bz5 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.257 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.730 | 43.690 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.096 | 0.038 | 0.947 |
| Rmeas | 0.108 | 0.043 | 1.074 |
| Rpim | 0.049 | 0.021 | 0.496 |
| Total number of observations | 1331 | 9819 | |
| Number of reflections | 34801 | 350 | 2241 |
| <I/σ(I)> | 9.8 | 28.6 | 1.4 |
| Completeness [%] | 95.8 | 89.2 | 97.9 |
| Redundancy | 4.5 | 3.8 | 4.4 |
| CC(1/2) | 0.997 | 0.998 | 0.603 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 21% PEG3350, 200mM Na/K-tartrate |
