8HOZ
Crystal Structure of SARS-CoV-2 Omicron Main Protease (Mpro) in Complex with Nirmatrelvir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL02U1 |
Synchrotron site | SSRF |
Beamline | BL02U1 |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2022-01-10 |
Detector | DECTRIS EIGER R 1M |
Wavelength(s) | 0.979183 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 45.667, 63.546, 104.671 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 54.320 - 2.830 |
R-factor | 0.2327 |
Rwork | 0.230 |
R-free | 0.25780 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.486 |
Data reduction software | AutoProcess |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (V1.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 54.320 | 54.320 | 3.000 |
High resolution limit [Å] | 2.830 | 8.390 | 2.830 |
Rmerge | 0.217 | 0.109 | 0.820 |
Rmeas | 0.233 | 0.118 | 0.880 |
Number of reflections | 7728 | 345 | 1223 |
<I/σ(I)> | 8.55 | ||
Completeness [%] | 99.7 | ||
Redundancy | 7.3 | ||
CC(1/2) | 0.986 | 0.991 | 0.786 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 293 | 0.2% w/v Lidocaine hydrochloride monohydrate, 0.2% w/v Procaine hydrochloride, 0.2% w/v Proparacaine hydrochloride, 0.2% w/v tetracaine hydrochloride, 0.1 M Buffer System 2 pH 7.5 (sodium HEPES, MOPS acid), 20% v/v ethylene glycol, 10% w/v PEG 8000 |