8F2C

SARS-CoV-2 Main Protease (Mpro) in Complex with ML3006a

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	2022-10-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979460
Spacegroup name	P 21 21 2
Unit cell lengths	45.576, 63.846, 104.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.980 - 1.950
R-factor	0.19871
Rwork	0.196
R-free	0.26683
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.007
RMSD bond angle	1.515
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.090	2.060
High resolution limit [Å]	1.950	1.950
Rmeas	0.134	1.895
Rpim	0.067	0.975
Total number of observations	79313	11384
Number of reflections	22645	3248
<I/σ(I)>	7.1	0.9
Completeness [%]	99.1
Redundancy	3.5	3.5
CC(1/2)	0.996	0.312

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289.15	Sitting drops consisted of 0.23 uL A:0.23 uL B: A) 5.3 mg/mL Mpro + 0.9 mM ML3006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 0.1 M MES pH 6.5, 4% PEG 35000