7GDT
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 MAK-UNK-0d6072ac-20 (Mpro-x11223)
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 | 2020-07-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91259 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.108, 52.637, 44.672 |
| Unit cell angles | 90.00, 102.73, 90.00 |
Refinement procedure
| Resolution | 54.680 - 1.509 |
| R-factor | 0.1706 |
| Rwork | 0.168 |
| R-free | 0.21570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (20-MAY-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.680 | 1.530 |
| High resolution limit [Å] | 1.510 | 1.510 |
| Rmerge | 0.081 | 1.185 |
| Rmeas | 0.098 | 1.523 |
| Rpim | 0.055 | 0.941 |
| Total number of observations | 110679 | 3732 |
| Number of reflections | 38482 | 1754 |
| <I/σ(I)> | 8.5 | 0.4 |
| Completeness [%] | 96.1 | |
| Redundancy | 2.9 | 2.1 |
| CC(1/2) | 0.997 | 0.427 |
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 |
