7GCC
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-95b75b4d-4 (Mpro-x10566)
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 | 2020-06-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91257 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.130, 53.138, 44.485 |
| Unit cell angles | 90.00, 102.67, 90.00 |
Refinement procedure
| Resolution | 55.190 - 1.610 |
| R-factor | 0.1969 |
| Rwork | 0.195 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.030 |
| 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] | 55.220 | 1.640 |
| High resolution limit [Å] | 1.610 | 1.610 |
| Rmerge | 0.062 | 1.287 |
| Rmeas | 0.075 | 1.635 |
| Rpim | 0.042 | 0.997 |
| Total number of observations | 100271 | 3872 |
| Number of reflections | 33248 | 1577 |
| <I/σ(I)> | 11.8 | 0.5 |
| Completeness [%] | 99.4 | |
| Redundancy | 3 | 2.5 |
| CC(1/2) | 0.998 | 0.271 |
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 |
