7ZB8
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant K61A at 2.48 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 | 122.482, 81.289, 63.701 |
Unit cell angles | 90.00, 90.22, 90.00 |
Refinement procedure
Resolution | 46.450 - 2.480 |
R-factor | 0.2508 |
Rwork | 0.246 |
R-free | 0.33190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.002 |
RMSD bond angle | 0.397 |
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] | 46.451 | 2.691 |
High resolution limit [Å] | 2.477 | 2.477 |
Rpim | 0.064 | 0.646 |
Number of reflections | 16776 | 839 |
<I/σ(I)> | 6.7 | 1.2 |
Completeness [%] | 83.9 | 32.4 |
Redundancy | 7.2 | 6.7 |
CC(1/2) | 0.989 | 0.440 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG3350, DMSO, Sodium citrate, MES |