7GD1
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 BAR-COM-0f94fc3d-58 (Mpro-x10856)
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 | 2020-07-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91258 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.234, 53.155, 44.509 |
Unit cell angles | 90.00, 102.69, 90.00 |
Refinement procedure
Resolution | 55.230 - 1.520 |
R-factor | 0.1639 |
Rwork | 0.162 |
R-free | 0.20800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.090 |
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] | 55.240 | 1.550 |
High resolution limit [Å] | 1.520 | 1.520 |
Rmerge | 0.081 | 1.010 |
Rmeas | 0.098 | 1.307 |
Rpim | 0.054 | 0.817 |
Total number of observations | 117095 | 4059 |
Number of reflections | 38876 | 1801 |
<I/σ(I)> | 8.7 | 0.5 |
Completeness [%] | 98.0 | |
Redundancy | 3 | 2.3 |
CC(1/2) | 0.994 | 0.353 |
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 |