8BS2
Room-temperature structure of SARS-CoV-2 Main protease at 104 MPa helium gas pressure in a sapphire capillary
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 295 |
Detector technology | PIXEL |
Collection date | 2021-04-21 |
Detector | DECTRIS PILATUS3 X CdTe 2M |
Wavelength(s) | 0.477 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.580, 54.500, 45.050 |
Unit cell angles | 90.00, 101.25, 90.00 |
Refinement procedure
Resolution | 25.950 - 2.350 |
R-factor | 0.1797 |
Rwork | 0.175 |
R-free | 0.21880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7ar5 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.559 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.13-2998_9999) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.950 | 2.434 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.285 | 1.823 |
Rmeas | 0.300 | 1.963 |
Rpim | 0.088 | 0.684 |
Number of reflections | 11116 | 991 |
<I/σ(I)> | 8.4 | 1.19 |
Completeness [%] | 97.6 | 86.87 |
Redundancy | 10.2 | 6.5 |
CC(1/2) | 0.985 | 0.375 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 6.25 mg/ml protein solution in 20 mM HEPES buffer (pH 7.8) containing 1 mM DTT, 1mM EDTA, and 150 mM NaCl was equilibrated against a reservoir solution of 100 mM MIB buffer (2:3:3 molar ratio of malonic acid, imidazole, and boric acid), pH 7.5, containing 25% v/v PEG 1500 and 5% v/v DMSO. To achieve reproducible crystal growth seeding was used. Crystals appeared within a few hours and reached their final size after 2 -3 days. |