7SET

SARS-CoV-2 Main Protease (Mpro) in Complex with ML1000

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	2020-10-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	45.401, 63.260, 104.857
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.910 - 1.700
R-factor	0.1689
Rwork	0.167
R-free	0.20560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.010
RMSD bond angle	1.604
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	104.857	36.885	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.041	0.532
Rmeas	0.075	0.049	0.640
Rpim	0.039	0.026	0.345
Total number of observations	98934	3167	14360
Number of reflections	32102	1043	4735
<I/σ(I)>	9.2	21.9	1.9
Completeness [%]	95.0	88.2	97
Redundancy	3.1	3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	Sitting drops consisted of 0.25 uL A:0.25 uL B: A) 9 mg/mL Mpro + 0.5 mM ML1000 in 50 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO B) 0.1 M MES pH 6.5 + 15 % w/v PEG 6000 + 5% v/v 2-methyl-2,4-petanediol cryoprotectant was 25% glycerol