7P2S
Crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, chlorine derivative
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) | 1.00 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 70.832, 70.832, 179.968 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.000 - 2.200 |
| R-factor | 0.2065 |
| Rwork | 0.205 |
| R-free | 0.24050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bz5 |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.132 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.250 | 48.250 | 2.270 |
| High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
| Rmerge | 0.103 | 0.028 | 1.970 |
| Rmeas | 0.107 | 0.030 | 2.053 |
| Rpim | 0.030 | 0.009 | 0.571 |
| Total number of observations | 307016 | 4162 | 26157 |
| Number of reflections | 24199 | 436 | 2047 |
| <I/σ(I)> | 16.7 | 60.9 | 1.4 |
| Completeness [%] | 100.0 | 99.6 | 100 |
| Redundancy | 12.7 | 9.5 | 12.8 |
| CC(1/2) | 0.999 | 1.000 | 0.584 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 20%-22% PEG 3350, 200mM sodium/potassium tartrate |
