8EZV

SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03317
Spacegroup name	P 21 21 2
Unit cell lengths	45.829, 64.071, 104.422
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.670 - 1.800
R-factor	0.18074
Rwork	0.179
R-free	0.22004
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.007
RMSD bond angle	1.479
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.070	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.145	1.889
Rmeas	0.156	2.031
Rpim	0.058	0.736
Total number of observations	210204	12472
Number of reflections	29174	1725
<I/σ(I)>	8	1.3
Completeness [%]	99.6
Redundancy	7.2	7.2
CC(1/2)	0.995	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	Sitting drops consisted of 0.23 uL A:0.23 uL B: A) 5.3 mg/mL Mpro + 0.9 mM ML2006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 20% v/v 2-Propanol, 0.1 M Tris pH 8.0, 5% w/v PEG 8000