7SFI

SARS-CoV-2 Main Protease (Mpro) in Complex with ML104

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-01-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	45.490, 63.586, 105.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.240 - 1.950
R-factor	0.1973
Rwork	0.195
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.008
RMSD bond angle	1.573
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]	105.640	35.213	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.020	0.583
Rmeas	0.073	0.024	0.679
Rpim	0.037	0.012	0.341
Total number of observations	83476	2669	12310
Number of reflections	22730	784	3302
<I/σ(I)>	13	37.2	2.2
Completeness [%]	98.8	95.3	99.3
Redundancy	3.7	3.4	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	Sitting drops consisted of 0.19 uL A:0.19 uL B: A) 5.5 mg/mL Mpro + 0.5 mM ML104 in in 20 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO B) 0.1 M MES pH 6 + 14 % w/v PEG 4000 Cryoprotectant was 30% v/v glycerol.