7GGY
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-966f8da6-2 (Mpro-x12717)
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 | 2021-01-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91267 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.860, 53.310, 44.650 |
| Unit cell angles | 90.00, 101.60, 90.00 |
Refinement procedure
| Resolution | 18.610 - 2.170 |
| R-factor | 0.2162 |
| Rwork | 0.213 |
| R-free | 0.27810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.4 (14-JUN-2023)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.100 | 2.230 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Rmerge | 0.209 | 1.625 |
| Rmeas | 0.249 | 1.927 |
| Rpim | 0.134 | 1.026 |
| Total number of observations | 46883 | 3601 |
| Number of reflections | 13980 | 1043 |
| <I/σ(I)> | 4.8 | 0.9 |
| Completeness [%] | 99.7 | |
| Redundancy | 3.4 | 3.5 |
| CC(1/2) | 0.984 | 0.301 |
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 |
