8EZZ

SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a2

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)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	45.494, 63.180, 103.655
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.100 - 1.850
R-factor	0.19354
Rwork	0.190
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.008
RMSD bond angle	1.569
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.100	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.090	1.334
Rmeas	0.103	1.510
Rpim	0.049	0.695
Total number of observations		7148
Number of reflections	25876	1574
<I/σ(I)>	7.2	1
Completeness [%]	98.8
Redundancy	4.4	4.5
CC(1/2)	0.994	0.444

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	Sitting drops consisted of 0.23 uL A:0.23 uL B: A) 5.3 mg/mL Mpro + 0.9 mM ML2006a2 in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 0.1 M HEPES pH 7.5 4% w/v PEG 8000