7GKV
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 MAT-POS-4223bc15-23 (Mpro-P1090)
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 | 2021-05-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91808 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.770, 100.059, 104.202 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.170 - 1.876 |
R-factor | 0.211 |
Rwork | 0.208 |
R-free | 0.26440 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.000 |
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] | 72.173 | 2.144 |
High resolution limit [Å] | 1.876 | 1.876 |
Rmerge | 0.151 | 1.090 |
Rmeas | 0.164 | 1.207 |
Rpim | 0.063 | 0.507 |
Total number of observations | 212294 | 8941 |
Number of reflections | 32508 | 1626 |
<I/σ(I)> | 9.8 | 1.6 |
Completeness [%] | 55.4 | |
Redundancy | 6.5 | 5.5 |
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 |