8BS1

Room-temperature structure of SARS-CoV-2 Main protease at atmospheric pressure

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	114.170, 54.170, 45.090
Unit cell angles	90.00, 102.04, 90.00

Refinement procedure

Resolution	26.180 - 2.050
R-factor	0.1713
Rwork	0.168
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ar5
RMSD bond length	0.003
RMSD bond angle	0.593
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]	26.180	2.123
High resolution limit [Å]	2.050	2.050
Rmerge	0.266	2.182
Rmeas	0.274	2.270
Rpim	0.069	0.622
Number of reflections	17033	1685
<I/σ(I)>	6.73	1.01
Completeness [%]	99.9	99.94
Redundancy	15.2	13.3
CC(1/2)	0.995	0.486

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.