7PZQ

Oxidized form of SARS-CoV-2 Main Protease determined by XFEL radiation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	EUROPEAN XFEL BEAMLINE SPB/SFX
Synchrotron site	European XFEL
Beamline	SPB/SFX
Temperature [K]	293
Detector technology	PIXEL
Collection date	2021-04-16
Detector	AGIPD
Wavelength(s)	1.3
Spacegroup name	P 21 21 21
Unit cell lengths	104.400, 104.400, 68.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.610 - 2.250
R-factor	0.1779
Rwork	0.176
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aku
Data reduction software	CrystFEL (0.9.1)
Data scaling software	CrystFEL (0.9.1)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487: ???)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.630	2.257
High resolution limit [Å]	2.200	2.218
Number of reflections	38870	1858
<I/σ(I)>	7.41	1.07
Completeness [%]	100.0	99.89
Redundancy	355.55	20.3
CC(1/2)	0.979	0.290

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.5	291	Vapor diffusion was set up with 2 uL MPro (35 mg/mL) and 2 uL 25% PEG1500, 0.1 M MIB pH 7.5, 5% DMSO. Seedstock was prepared by 100 uL 25% PEG1500, 0.1 M MIB pH 7.5, 5% DMSO and 4 uL seeds from plate, vortex 5 times for 5 seconds, add 12.5 uL of MPro (35 mg/mL) and incubate at 18 deg overnight. Final sample was prepared in batch mode by adding 900 uL 25% PEG1500, 0.1 M MIB pH 7.5, 5% DMSO and 100 uL seedstock and 100 uL MPro (35 mg per mL). Add seedbeads (250 uL volume in 1.5 mL Eppi) and incubate overnight at 900 rpm and 18 deg. Crystals were soaked with crystallization buffer containing containing 4 mM Calpeptin.