9FX6
Crystal structure of Cryo2RT SARS-CoV-2 main protease at 100K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM07 |
Synchrotron site | ESRF |
Beamline | BM07 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2024-04-26 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 68.118, 99.267, 103.670 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.760 - 2.227 |
R-factor | 0.2193 |
Rwork | 0.217 |
R-free | 0.26660 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 0.980 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4 (21-NOV-2022)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 71.710 | 2.360 |
High resolution limit [Å] | 2.227 | 2.230 |
Rmeas | 0.170 | 1.430 |
Number of reflections | 34960 | 5537 |
<I/σ(I)> | 8.35 | 1.45 |
Completeness [%] | 99.6 | 99.1 |
Redundancy | 6.58 | 6.54 |
CC(1/2) | 0.990 | 0.550 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 300 mM sodium nitrate, 300 mM disodium hydrogen phosphate, 300 mM ammonium sulphate, 100 mM MES/imidazole pH 6.5, 10% (w/v) PEG550 MME and 20% (w/v) PEG 20K |