7JRN
Crystal structure of the wild type SARS-CoV-2 papain-like protease (PLPro) with inhibitor GRL0617
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-08-10 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.97919 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 46.733, 144.872, 60.145 |
Unit cell angles | 90.00, 99.26, 90.00 |
Refinement procedure
Resolution | 39.640 - 2.480 |
R-factor | 0.2474 |
Rwork | 0.245 |
R-free | 0.28720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wzu |
Data reduction software | HKL-3000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.540 |
High resolution limit [Å] | 2.480 | 6.780 | 2.500 |
Rmerge | 0.158 | 0.054 | 0.504 |
Rmeas | 0.168 | 0.058 | 0.537 |
Rpim | 0.057 | 0.019 | 0.182 |
Number of reflections | 23868 | 1235 | 915 |
<I/σ(I)> | 5.4 | ||
Completeness [%] | 86.2 | 87.3 | 66.6 |
Redundancy | 7.2 | 7.6 | 6.8 |
CC(1/2) | 0.999 | 0.967 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 30 % PEG 4,000 0.2 M Li2SO4 0.1 M Tris pH 8.5 |