7JRN

Crystal structure of the wild type SARS-CoV-2 papain-like protease (PLPro) with inhibitor GRL0617

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2020-08-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97919
Spacegroup name	P 1 21 1
Unit cell lengths	46.733, 144.872, 60.145
Unit cell angles	90.00, 99.26, 90.00

Refinement procedure

Resolution	39.640 - 2.480
R-factor	0.2474
Rwork	0.245
R-free	0.28720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wzu
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.480	6.780	2.500
Rmerge	0.158	0.054	0.504
Rmeas	0.168	0.058	0.537
Rpim	0.057	0.019	0.182
Number of reflections	23868	1235	915
<I/σ(I)>	5.4
Completeness [%]	86.2	87.3	66.6
Redundancy	7.2	7.6	6.8
CC(1/2)		0.999	0.967

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	30 % PEG 4,000 0.2 M Li2SO4 0.1 M Tris pH 8.5