7GBI
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 JAG-UCB-a3ef7265-3 (Mpro-x10338)
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 | 2020-06-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91258 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.150, 53.709, 44.204 |
| Unit cell angles | 90.00, 100.83, 90.00 |
Refinement procedure
| Resolution | 56.060 - 1.291 |
| R-factor | 0.1629 |
| Rwork | 0.161 |
| R-free | 0.19170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.110 |
| 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] | 56.060 | 1.310 |
| High resolution limit [Å] | 1.290 | 1.290 |
| Rmerge | 0.056 | 0.869 |
| Rmeas | 0.067 | 1.229 |
| Rpim | 0.038 | 0.869 |
| Total number of observations | 148408 | 1460 |
| Number of reflections | 56955 | 1265 |
| <I/σ(I)> | 11.3 | 0.5 |
| Completeness [%] | 86.5 | |
| Redundancy | 2.6 | 1.2 |
| CC(1/2) | 0.998 | 0.319 |
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 |
