9EOR
SARS-CoV2 major protease in complex with a covalent inhibitor SLL12.
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) | 0.976254 |
Spacegroup name | P 1 |
Unit cell lengths | 69.827, 85.558, 93.668 |
Unit cell angles | 78.96, 87.18, 83.17 |
Refinement procedure
Resolution | 43.910 - 2.250 |
R-factor | 0.24322 |
Rwork | 0.241 |
R-free | 0.28912 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.257 |
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] | 43.910 | 2.440 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.157 | 0.683 |
Rmeas | 0.186 | 0.812 |
Rpim | 0.098 | 0.433 |
Number of reflections | 58705 | 2937 |
<I/σ(I)> | 6.7 | 1.8 |
Completeness [%] | 58.8 | 13.9 |
Redundancy | 3.5 | 3.4 |
CC(1/2) | 0.989 | 0.597 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% w/v PEG3350 0.2M potassium-thiocyanate 0.1M bis-tris propane pH 8.5 |