7LLF
SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-83
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-11-12 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.1271 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 46.713, 147.365, 60.277 |
Unit cell angles | 90.00, 99.72, 90.00 |
Refinement procedure
Resolution | 46.290 - 2.300 |
R-factor | 0.2196 |
Rwork | 0.217 |
R-free | 0.25980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7jrn |
RMSD bond length | 0.005 |
RMSD bond angle | 1.322 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.290 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.164 | |
Rmeas | 0.196 | |
Rpim | 0.106 | |
Number of reflections | 33851 | 2626 |
<I/σ(I)> | 5 | 0.5 |
Completeness [%] | 95.1 | 76.1 |
Redundancy | 3.3 | 2.3 |
CC(1/2) | 0.988 | 0.148 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 289 | 0.1 M MIB buffer pH 6.5, 0.2M (NH4)2SO4, 13-16% PEG 3350, 20% glycerol |