7GCF
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 JAN-GHE-5a013bed-4 (Mpro-x10604)
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 | 2020-06-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91257 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.779, 53.422, 44.430 |
Unit cell angles | 90.00, 101.04, 90.00 |
Refinement procedure
Resolution | 55.840 - 1.419 |
R-factor | 0.1736 |
Rwork | 0.172 |
R-free | 0.21250 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.070 |
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] | 55.820 | 1.440 |
High resolution limit [Å] | 1.420 | 1.420 |
Rmerge | 0.059 | 1.091 |
Rmeas | 0.072 | 1.456 |
Rpim | 0.040 | 0.952 |
Total number of observations | 134243 | 4108 |
Number of reflections | 45978 | 1950 |
<I/σ(I)> | 9.9 | 0.3 |
Completeness [%] | 92.8 | |
Redundancy | 2.9 | 2.1 |
CC(1/2) | 0.997 | 0.273 |
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 |