6PZP
Crystal structure of caspase-1 in complex with VX-765
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-08-13 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 0.92010 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 63.605, 63.605, 162.107 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.885 - 1.940 |
R-factor | 0.1702 |
Rwork | 0.167 |
R-free | 0.20790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6bz9 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.842 |
Data reduction software | XDS |
Data scaling software | XDS |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.890 | 1.990 |
High resolution limit [Å] | 1.935 | 1.940 |
Rmerge | 0.082 | 1.197 |
Number of reflections | 25637 | 1727 |
<I/σ(I)> | 19.7 | 1.7 |
Completeness [%] | 99.4 | 93 |
Redundancy | 14.2 | 13 |
CC(1/2) | 0.999 | 0.812 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2 M sodium formate, 20% w/v PEG3350 |