8P87
Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ELETTRA BEAMLINE 11.2C |
Synchrotron site | ELETTRA |
Beamline | 11.2C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-05-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 67.848, 101.138, 104.258 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.570 - 1.700 |
R-factor | 0.1712 |
Rwork | 0.170 |
R-free | 0.19140 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 0.931 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 101.140 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.083 | |
Number of reflections | 79582 | 4157 |
<I/σ(I)> | 14.8 | |
Completeness [%] | 100.0 | |
Redundancy | 9.1 | |
CC(1/2) | 0.999 | 0.660 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M Sodium formate, 0.1M Ammonium acetate, 0.1M Sodium citrate tribasic dihydrate, 0.1M Potassium sodium tartrate tetrahydrate, 0.1M Sodium oxamate, 0.1 M Hepes/MOPS pH 7.5, 20% v/v Ethylene glycol, 10 % w/v PEG 8000 |