8R0V
SARS-CoV-2 Mpro (Omicron, P132H) in complex with alpha-ketoamide 13b-K at pH 6.5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.033 |
| Spacegroup name | P 1 |
| Unit cell lengths | 45.853, 71.803, 85.725 |
| Unit cell angles | 84.72, 80.37, 78.39 |
Refinement procedure
| Resolution | 44.390 - 2.480 |
| R-factor | 0.2119 |
| Rwork | 0.210 |
| R-free | 0.24710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.127 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.390 | 2.570 |
| High resolution limit [Å] | 2.480 | 2.480 |
| Number of reflections | 72463 | 7364 |
| <I/σ(I)> | 9.21 | |
| Completeness [%] | 90.0 | |
| Redundancy | 2.2 | |
| CC(1/2) | 0.997 | 0.760 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 296 | 0.1 BisTris 25% PEG3350 |
