7P2U
Crystal structure of Schistosoma mansoni HDAC8 in complex with a 3-chlorophenyl-spiroindoline capped hydroxamate-based inhibitor, bound to a novel 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 | 2020-08-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 70.369, 70.369, 186.346 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.630 - 1.800 |
| R-factor | 0.1808 |
| Rwork | 0.179 |
| R-free | 0.21320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bz5 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.560 |
| 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] | 46.630 | 46.590 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.091 | 0.030 | 3.534 |
| Rmeas | 0.095 | 0.032 | 3.693 |
| Rpim | 0.027 | 0.011 | 1.060 |
| Total number of observations | 4272 | 30563 | |
| Number of reflections | 44460 | 451 | 2572 |
| <I/σ(I)> | 15 | 56.5 | 0.8 |
| Completeness [%] | 100.0 | 99.4 | 99.3 |
| Redundancy | 12.6 | 9.5 | 11.9 |
| CC(1/2) | 0.999 | 0.999 | 0.498 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 20-22% PEG 3350, 200mM sodium/potassium tartrate |
