7LFU
Crystal structure of the SARS CoV-1 Papain-like protease in complex with peptide inhibitor VIR250
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 | 2020-09-23 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.775, 90.408, 113.563 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 70.731 - 2.290 |
| R-factor | 0.2285 |
| Rwork | 0.224 |
| R-free | 0.26470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6wuu |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.499 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 70.731 | 70.730 | 2.370 |
| High resolution limit [Å] | 2.290 | 8.870 | 2.290 |
| Rmerge | 0.074 | 0.048 | 2.147 |
| Rmeas | 0.081 | 0.053 | 2.359 |
| Rpim | 0.032 | 0.022 | 0.962 |
| Total number of observations | 1880 | 9486 | |
| Number of reflections | 16767 | 332 | 1626 |
| <I/σ(I)> | 16 | 46 | 0.7 |
| Completeness [%] | 100.0 | 99.4 | 100 |
| Redundancy | 6.5 | 5.7 | 5.8 |
| CC(1/2) | 0.998 | 0.997 | 0.408 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.2 M sodium thiocyanate, and 20% w/v polyethylene glycol 3350 |
