9EO6
SARS-CoV2 major protease in complex with a covalent inhibitor SLL11.
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | MAX IV BEAMLINE BioMAX |
Synchrotron site | MAX IV |
Beamline | BioMAX |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-18 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 1 |
Unit cell lengths | 69.815, 85.743, 93.912 |
Unit cell angles | 79.25, 87.44, 83.86 |
Refinement procedure
Resolution | 46.160 - 2.110 |
R-factor | 0.21063 |
Rwork | 0.208 |
R-free | 0.25710 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.278 |
Data reduction software | XDS |
Data scaling software | STARANISO |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.160 | 2.310 |
High resolution limit [Å] | 2.110 | 2.110 |
Rmerge | 0.129 | 0.797 |
Rmeas | 0.152 | 0.947 |
Rpim | 0.080 | 0.504 |
Number of reflections | 76783 | 3839 |
<I/σ(I)> | 7.3 | 1.6 |
Completeness [%] | 63.1 | 13.3 |
Redundancy | 3.6 | |
CC(1/2) | 0.991 | 0.525 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 18% w/v PEG3350 0.2M KSCN 0.1M Bis-Tris Propanol pH 8.5 |