7GL2
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 EDJ-MED-1981ceba-4 (Mpro-P1623)
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 | 2021-07-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91808 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.934, 100.493, 104.454 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.420 - 1.808 |
R-factor | 0.2209 |
Rwork | 0.219 |
R-free | 0.25880 |
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] | 72.419 | 1.959 |
High resolution limit [Å] | 1.808 | 1.808 |
Rmerge | 0.105 | 1.233 |
Rmeas | 0.114 | 1.336 |
Rpim | 0.043 | 0.509 |
Total number of observations | 318395 | 15347 |
Number of reflections | 46528 | 2327 |
<I/σ(I)> | 10.3 | 1.5 |
Completeness [%] | 70.4 | |
Redundancy | 6.8 | 6.6 |
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 |