8F2D

SARS-CoV-2 Main Protease (Mpro) in Complex with ML4006a

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 PILATUS3 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	45.396, 64.293, 105.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.110 - 1.950
R-factor	0.19882
Rwork	0.196
R-free	0.25211
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lze
RMSD bond length	0.008
RMSD bond angle	1.500
Data reduction software	DIALS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.110	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.150	1.276
Rmeas	0.176	1.501
Rpim	0.089	0.774
Total number of observations		6259
Number of reflections	22625	1582
<I/σ(I)>	5.5	1.5
Completeness [%]	97.6
Redundancy	4	4
CC(1/2)	0.961	0.152

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289.15	Sitting drops consisted of 0.23 uL A:0.23 uL B: A) 5.3 mg/mL Mpro + 0.9 mM ML4006a in in 20 mM Tris pH 7.3 + 3 mM TCEP + 3 % DMSO B) 0.1 M HEPES pH 7.5, 6% PEG 20000