7ZB6
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant C44S at 2.12 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-03-06 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.82656 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 122.881, 81.358, 63.563 |
Unit cell angles | 90.00, 90.04, 90.00 |
Refinement procedure
Resolution | 46.390 - 2.120 |
R-factor | 0.2628 |
Rwork | 0.261 |
R-free | 0.29770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.614 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.837 | 2.352 |
High resolution limit [Å] | 2.120 | 2.120 |
Rpim | 0.052 | 0.660 |
Number of reflections | 22618 | 1131 |
<I/σ(I)> | 7.6 | 1.4 |
Completeness [%] | 91.9 | 61.7 |
Redundancy | 7.1 | 7.4 |
CC(1/2) | 0.994 | 0.432 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG3350, DMSO, Sodium citrate, MES |