7DVW
SARS-CoV-2 Mpro mutant (H41A) in complex with nsp5|6 peptidyl substrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-04-30 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.978520 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 96.390, 81.976, 54.386 |
Unit cell angles | 90.00, 117.17, 90.00 |
Refinement procedure
Resolution | 19.750 - 1.490 |
R-factor | 0.1412 |
Rwork | 0.140 |
R-free | 0.17260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.750 | 19.750 | 1.530 |
High resolution limit [Å] | 1.490 | 6.670 | 1.490 |
Rmerge | 0.049 | 0.048 | 0.693 |
Rmeas | 0.053 | 0.052 | 0.777 |
Total number of observations | 396160 | ||
Number of reflections | 59894 | 680 | 3579 |
<I/σ(I)> | 19.72 | 40.58 | 2.16 |
Completeness [%] | 97.8 | 93.5 | 79.4 |
Redundancy | 6.614 | 6.843 | 4.663 |
CC(1/2) | 0.999 | 0.997 | 0.902 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 6 | 293 | 2% polyethylene glycol (PEG) 6000, 3% DMSO, 1mM DTT, 0.1M MES buffer (pH 6.0), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K |