6M2N

SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9793
Spacegroup name	P 1
Unit cell lengths	63.957, 67.942, 95.046
Unit cell angles	74.09, 78.27, 66.10

Refinement procedure

Resolution	23.581 - 2.198
R-factor	0.2269
Rwork	0.225
R-free	0.25440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.003
RMSD bond angle	0.643
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.198	5.970	2.200
Rmerge	0.092	0.042	0.482
Rmeas	0.109	0.050	0.579
Rpim	0.058	0.027	0.315
Number of reflections	69156	3485	3277
<I/σ(I)>	4.9
Completeness [%]	97.8	98.6	93.5
Redundancy	3.4	3.4	3
CC(1/2)		0.996	0.839

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES, pH5.8, 2% PEG6000, 3% DMSO, 1mM DTT