7DVX
SARS-CoV-2 Mpro mutant (H41A) in complex with nsp6|7 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 | 2020-06-06 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.978520 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 98.626, 82.546, 51.729 |
Unit cell angles | 90.00, 115.48, 90.00 |
Refinement procedure
Resolution | 46.696 - 1.800 |
R-factor | 0.2016 |
Rwork | 0.199 |
R-free | 0.24720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.696 | 46.696 | 1.840 |
High resolution limit [Å] | 1.797 | 8.040 | 1.800 |
Rmerge | 0.056 | 0.034 | 0.548 |
Rmeas | 0.067 | 0.041 | 0.651 |
Number of reflections | 34605 | 733 | 4992 |
<I/σ(I)> | 13.78 | 36.95 | 2.22 |
Completeness [%] | 98.3 | 94.3 | 98.4 |
Redundancy | 3.416 | 3.276 | 3.345 |
CC(1/2) | 0.998 | 0.997 | 0.798 |
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 |