7SF1

SARS-CoV-2 Main Protease (Mpro) in Complex with ML1001

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	C 1 2 1
Unit cell lengths	114.548, 52.925, 45.190
Unit cell angles	90.00, 103.32, 90.00

Refinement procedure

Resolution	39.220 - 1.850
R-factor	0.1652
Rwork	0.163
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.009
RMSD bond angle	1.543
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]	55.733	39.192	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.055	0.611
Rmeas	0.096	0.063	0.708
Rpim	0.048	0.031	0.353
Total number of observations	86585	2889	12688
Number of reflections	22318	746	3233
<I/σ(I)>	6.9	16.2	1.8
Completeness [%]	98.8	99.1	99.2
Redundancy	3.9	3.9	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	Sitting drops consisted of 0.16 uL A:0.16 uL B: A) 5 mg/mL Mpro + 1.5 mM ML1001 in in 20 mM Tris pH 7.3 + 2 mM DTT + 5 % DMSO B) 0.1 M HEPES pH 7.5 + 0.2 M L-Proline + 24 % w/v PEG 1500