7JR4

SARS-CoV-2 3CL protease with alternative conformation of the active site promoted by methylene-bridged cysteine and lysine residues

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.3670
Spacegroup name	C 1 2 1
Unit cell lengths	97.153, 82.353, 51.590
Unit cell angles	90.00, 114.62, 90.00

Refinement procedure

Resolution	46.901 - 1.550
R-factor	0.1544
Rwork	0.153
R-free	0.18020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wnp
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.901	46.901	1.590
High resolution limit [Å]	1.500	4.490	1.500
Rmerge	0.025	0.014	0.488
Rmeas	0.030	0.016	0.640
Total number of observations	344523
Number of reflections	109160	4333	13070
<I/σ(I)>	22.17	78.3	1.58
Completeness [%]	94.1	98.9	69.4
Redundancy	3.156	3.614	2.082
CC(1/2)	1.000	1.000	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M MES, 15% PEG4000, 5% DMSO