8TBE
Co-crystal structure of SARS-CoV-2 Mpro with Pomotrelvir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-04-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.003, 53.042, 112.201 |
| Unit cell angles | 90.00, 101.65, 90.00 |
Refinement procedure
| Resolution | 45.100 - 2.150 |
| R-factor | 0.23241 |
| Rwork | 0.229 |
| R-free | 0.29860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.808 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0350) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.770 | 2.210 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.200 | 1.382 |
| Rmeas | 0.236 | 1.629 |
| Rpim | 0.124 | 0.849 |
| Total number of observations | 99970 | 7630 |
| Number of reflections | 28877 | 2304 |
| <I/σ(I)> | 5.1 | 1.1 |
| Completeness [%] | 98.8 | |
| Redundancy | 3.5 | 3.3 |
| CC(1/2) | 0.982 | 0.328 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 24.1% PEG 3350, 100 mM MES pH 7.5 |
