8F02

SARS-CoV-2 Main Protease (Mpro) in Complex with ML2006a4

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)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	45.649, 63.231, 103.798
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.040 - 2.000
R-factor	0.19297
Rwork	0.190
R-free	0.25476
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.007
RMSD bond angle	1.520
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]	37.040	2.110
High resolution limit [Å]	2.000	2.000
Rmeas	0.123	2.190
Rpim	0.057	1.021
Total number of observations		12891
Number of reflections	20441	2984
<I/σ(I)>	5.5	0.7
Completeness [%]	97.9
Redundancy	4.3	4.3
CC(1/2)	0.997	0.255

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	Sitting drops consisted of 0.23 uL A:0.23 uL B: A) 5.3 mg/mL Mpro + 0.9 mM ML2006a4 in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 0.1 M BICINE pH 8.5, 8% w/v mPEG 5000