7GDS
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 LOR-NOR-30067bb9-18 (Mpro-x11212)
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 | 2020-07-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91259 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.450, 52.884, 44.193 |
| Unit cell angles | 90.00, 103.08, 90.00 |
Refinement procedure
| Resolution | 55.250 - 1.460 |
| R-factor | 0.1669 |
| Rwork | 0.165 |
| R-free | 0.20450 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| 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] | 55.220 | 1.480 |
| High resolution limit [Å] | 1.460 | 1.460 |
| Rmerge | 0.093 | 1.086 |
| Rmeas | 0.113 | 1.442 |
| Rpim | 0.063 | 0.940 |
| Total number of observations | 124618 | 4073 |
| Number of reflections | 43862 | 2025 |
| <I/σ(I)> | 6.4 | 0.4 |
| Completeness [%] | 98.9 | |
| Redundancy | 2.8 | 2 |
| CC(1/2) | 0.995 | 0.311 |
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 |
