7SFB

SARS-CoV-2 Main Protease (Mpro) in Complex with ML101

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	45.054, 63.910, 105.770
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.280 - 1.900
R-factor	0.1858
Rwork	0.183
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.010
RMSD bond angle	1.592
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]	105.770	36.824	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.024	0.752
Rmeas	0.057	0.026	0.824
Rpim	0.023	0.011	0.332
Total number of observations	142875	4702	20700
Number of reflections	24308	868	3497
<I/σ(I)>	16.7	48.3	2.4
Completeness [%]	98.3	97.5	98.4
Redundancy	5.9	5.4	5.9

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 ML101 in in 20 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO B) 0.1 M di-sodium malonate + 12 % w/v PEG 3350 The cryoprotectant was 30% v/v PEG200