7ZB7
Crystal Structure of SARS-CoV-2 Main Protease (Mpro) variant Y54F at 1.63 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 | 2021-04-23 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97624 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.757, 53.486, 44.592 |
Unit cell angles | 90.00, 102.03, 90.00 |
Refinement procedure
Resolution | 55.630 - 1.630 |
R-factor | 0.1762 |
Rwork | 0.174 |
R-free | 0.21290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6lu7 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.761 |
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] | 55.630 | 1.760 |
High resolution limit [Å] | 1.630 | 1.630 |
Rpim | 0.034 | 0.665 |
Number of reflections | 23935 | 1158 |
<I/σ(I)> | 12.8 | 1.4 |
Completeness [%] | 92.2 | 51.7 |
Redundancy | 16.8 | 16.2 |
CC(1/2) | 0.999 | 0.525 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | PEG3350, DMSO, Sodium citrate, MES |