7JR3

SARS-CoV-2 3CL protease crystallized under reducing conditions

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	98.995, 80.990, 51.743
Unit cell angles	90.00, 114.76, 90.00

Refinement procedure

Resolution	43.403 - 1.550
R-factor	0.1604
Rwork	0.159
R-free	0.18320
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]	43.403	43.403	1.620
High resolution limit [Å]	1.530	4.570	1.530
Rmerge	0.038	0.017	0.733
Rmeas	0.045	0.020	0.922
Total number of observations	340506
Number of reflections	105953	4126	14200
<I/σ(I)>	15.53	62.29	1.22
Completeness [%]	96.0	99.2	79.4
Redundancy	3.214	3.663	2.354
CC(1/2)	0.999	0.999	0.748

Crystallization Conditions

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