7VVT

SARS-CoV-2 3CL protease (3CLpro) in complex with a covalent 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	2021-06-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	67.992, 90.120, 103.175
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.250 - 2.510
R-factor	0.2349
Rwork	0.234
R-free	0.25270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2n
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.327	0.087	2.283
Rmeas	0.341	0.091	2.378
Rpim	0.094	0.026	0.656
Total number of observations	280551
Number of reflections	22080	2335	2160
<I/σ(I)>	1.6
Completeness [%]	99.2	97.3	99.5
Redundancy	12.7	11.9	12.6
CC(1/2)		0.998	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES, pH 6, 15% PEG6000, 3% DMSO