8DS1
Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08B1-1 |
Synchrotron site | CLSI |
Beamline | 08B1-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-16 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.18 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 67.001, 105.783, 276.341 |
Unit cell angles | 90.00, 90.93, 90.00 |
Refinement procedure
Resolution | 48.520 - 2.190 |
R-factor | 0.2005 |
Rwork | 0.198 |
R-free | 0.24840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7joy |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.520 | 48.520 | 2.440 |
High resolution limit [Å] | 2.190 | 13.150 | 2.400 |
Rmerge | 0.134 | 0.025 | 2.109 |
Total number of observations | 5776 | 50197 | |
Number of reflections | 150463 | 956 | 7327 |
<I/σ(I)> | 10.9 | 41.2 | 1 |
Completeness [%] | 99.8 | 97.8 | 99.7 |
Redundancy | 6.8 | 6 | 6.9 |
CC(1/2) | 0.998 | 0.999 | 0.469 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.15M DL-Malic acid (pH 7.0), 20% PEG 3350 |