6WX4
Crystal structure of the SARS CoV-2 Papain-like protease in complex with peptide inhibitor VIR251
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-05-08 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 44.869, 113.482, 151.048 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 90.729 - 1.655 |
| R-factor | 0.1707 |
| Rwork | 0.170 |
| R-free | 0.19580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wuu |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.844 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 90.730 | 90.730 | 1.680 |
| High resolution limit [Å] | 1.650 | 8.900 | 1.650 |
| Rmerge | 0.094 | 0.072 | 1.732 |
| Rmeas | 0.098 | 0.076 | 1.810 |
| Rpim | 0.027 | 0.022 | 0.513 |
| Total number of observations | 611490 | 4015 | 24822 |
| Number of reflections | 46470 | 355 | 2152 |
| <I/σ(I)> | 15.5 | 40.9 | 1.2 |
| Completeness [%] | 99.5 | 99.9 | 91 |
| Redundancy | 13.2 | 11.3 | 11.5 |
| CC(1/2) | 0.998 | 0.996 | 0.531 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.8 M Potassium sodium tartrate tetrahydrate, 0.1 M Tris HCl pH 8.5 and 0.5% w/v Polyethylene glycol monomethyl ether 5,000 |
