7LFV
Crystal structure of the SARS CoV-1 Papain-like protease in complex with peptide inhibitor VIR251
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 108 |
Detector technology | PIXEL |
Collection date | 2020-11-13 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.00 |
Spacegroup name | P 65 2 2 |
Unit cell lengths | 103.610, 103.610, 265.354 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 53.340 - 2.230 |
R-factor | 0.199 |
Rwork | 0.197 |
R-free | 0.23460 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wuu |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 132.680 | 132.680 | 2.300 |
High resolution limit [Å] | 2.230 | 8.910 | 2.230 |
Rmerge | 0.099 | 0.031 | 2.035 |
Rmeas | 0.101 | 0.031 | 2.064 |
Rpim | 0.016 | 0.005 | 0.341 |
Total number of observations | 1632487 | 26857 | 135262 |
Number of reflections | 42208 | 822 | 3796 |
<I/σ(I)> | 30.9 | 113.2 | 2 |
Completeness [%] | 99.9 | 100 | 99.3 |
Redundancy | 38.7 | 32.7 | 35.6 |
CC(1/2) | 1.000 | 1.000 | 0.756 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.2 M ammonium sulfate, 16% w/v polyethylene glycol 3350 |