8H7K
SARS-CoV-2 Mpro Double Mutant (H41A and T21I) in complex with nsp4/5 peptidyl substrate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-09-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.978530 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 97.668, 80.884, 51.647 |
Unit cell angles | 90.00, 114.52, 90.00 |
Refinement procedure
Resolution | 19.940 - 1.450 |
R-factor | 0.1686 |
Rwork | 0.168 |
R-free | 0.18380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7dvp |
Data reduction software | autoPROC |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.940 | 19.940 | 1.540 |
High resolution limit [Å] | 1.450 | 4.260 | 1.450 |
Rmerge | 0.034 | 0.020 | 0.749 |
Rmeas | 0.037 | 0.022 | 0.813 |
Total number of observations | 431767 | ||
Number of reflections | 64519 | 2559 | 10339 |
<I/σ(I)> | 24.02 | 79.19 | 2.38 |
Completeness [%] | 99.7 | 97.8 | 99.7 |
Redundancy | 6.692 | 6.504 | 6.594 |
CC(1/2) | 1.000 | 0.999 | 0.904 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 293 | 0.2% w/v Lidocaine hydrochloride monohydrate, 0.2% w/v Procaine hydrochloride, 0.2% w/v Proparacaine hydrochloride, 0.2% w/v tetracaine hydrochloride, 0.1 M Buffer System 2 pH 7.5 (sodium HEPES, MOPS acid), 20% v/v Glycerol, 10% w/v PEG 4,000 |