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Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-869ac754-1 (Mpro-P0114)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91199 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 67.263, 98.677, 103.527 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.140 - 1.858 |
| R-factor | 0.2236 |
| Rwork | 0.222 |
| R-free | 0.25390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.000 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (20-APR-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.428 | 1.902 |
| High resolution limit [Å] | 1.661 | 1.661 |
| Rmerge | 0.145 | 1.114 |
| Rmeas | 0.157 | 1.225 |
| Rpim | 0.060 | 0.499 |
| Total number of observations | 321029 | 13402 |
| Number of reflections | 48336 | 2416 |
| <I/σ(I)> | 9.3 | 1.8 |
| Completeness [%] | 59.0 | |
| Redundancy | 6.6 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5 |
