7GJD
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-3b97339c-2 (Mpro-P0208)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-02-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97624 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.720, 100.090, 104.030 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.010 - 1.790 |
R-factor | 0.2288 |
Rwork | 0.227 |
R-free | 0.26200 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.960 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (20-APR-2021)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.130 | 1.840 |
High resolution limit [Å] | 1.790 | 1.790 |
Rmerge | 0.157 | 5.231 |
Rmeas | 0.163 | 5.430 |
Rpim | 0.044 | 1.446 |
Total number of observations | 911766 | 68378 |
Number of reflections | 67370 | 4926 |
<I/σ(I)> | 10.2 | 0.6 |
Completeness [%] | 100.0 | |
Redundancy | 13.5 | 13.9 |
CC(1/2) | 0.999 | 0.325 |
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 |