7MBG

SARS-CoV-2 Main protease in orthorhombic space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9120
Spacegroup name	P 21 21 21
Unit cell lengths	67.250, 98.160, 102.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.190 - 1.860
R-factor	0.1963
Rwork	0.195
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5rgq
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.250	67.250	1.910
High resolution limit [Å]	1.860	8.320	1.860
Rmerge	0.176	0.042	3.084
Rmeas	0.191	0.046	3.341
Rpim	0.074	0.018	1.278
Total number of observations	376849	4659	27709
Number of reflections	57312	744	4147
<I/σ(I)>	7.2	28.7	0.7
Completeness [%]	99.6	99.7	99.2
Redundancy	6.6	6.3	6.7
CC(1/2)	0.996	0.998	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400