7SFH

SARS-CoV-2 Main Protease (Mpro) in Complex with ML102

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	2012-01-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	44.814, 63.290, 106.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.600 - 1.400
R-factor	0.1663
Rwork	0.165
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.014
RMSD bond angle	1.873
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]	106.571	36.574	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge		0.031	0.747
Rmeas	0.071	0.035	0.828
Rpim	0.030	0.015	0.351
Total number of observations	309282	10104	45069
Number of reflections	60234	2084	8656
<I/σ(I)>	12.8	36.8	2.2
Completeness [%]	99.6	98.6	99.5
Redundancy	5.1	4.8	5.2

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 ML102 in in 20 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO B) 0.1 M Bis-Tris pH 6.5 +16 % w/v PEG 10000 Cryoprotectant was 30% v/v glycerol