7P2T
Tetartohedrally twinned crystal structure of Schistosoma mansoni HDAC8 in complex with a tricyclic thieno[3,2-b]indole capped hydroxamate-based inhibitor, bromine 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 | 2020-08-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 99.205, 99.003, 178.585 |
Unit cell angles | 90.00, 91.30, 90.00 |
Refinement procedure
Resolution | 48.063 - 2.300 |
R-factor | 0.2794 |
R-free | 0.29400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bz5 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.22) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 178.539 | 48.063 | 2.420 |
High resolution limit [Å] | 2.300 | 7.270 | 2.300 |
Rmerge | 0.090 | 1.346 | |
Rmeas | 0.226 | 0.098 | 1.470 |
Rpim | 0.087 | 0.038 | 0.583 |
Total number of observations | 501220 | 15747 | 69613 |
Number of reflections | 76754 | 2514 | 11162 |
<I/σ(I)> | 4.6 | 9.6 | 1.2 |
Completeness [%] | 100.0 | 99.5 | 100 |
Redundancy | 6.5 | 6.3 | 6.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 20-22% PEG 3350, 200mM sodium/potassium tartrate |