7SF3

SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006m

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	2021-07-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	45.684, 64.440, 105.449
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.300 - 1.750
R-factor	0.1703
Rwork	0.169
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.012
RMSD bond angle	1.691
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]	105.449	37.269	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.036	0.836
Rmeas	0.086	0.043	0.972
Rpim	0.043	0.022	0.489
Total number of observations	117206	4151	17097
Number of reflections	31676	1139	4572
<I/σ(I)>	9.6	24.1	1.7
Completeness [%]	98.6	99.4	98.9
Redundancy	3.7	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	Sitting drops consisted of 0.18 uL A:0.18 uL B: A) 7 mg/mL Mpro + 1 mM ML1006m in in 20 mM Tris pH 7.3 + 2 mM DTT + 3 % DMSO B) 0.1 M HEPES pH 7.5 + 10% w/v PEG8000