8JUX

Crystal structure of SARS-CoV-2 Papain-like protease complexed with noncovalent inhibitor SR-01

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 07A
Synchrotron site	NSRRC
Beamline	TPS 07A
Temperature [K]	110
Detector technology	PIXEL
Collection date	2022-09-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	99.830, 99.830, 295.872
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.890 - 3.200
Rwork	0.217
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d47
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.310
High resolution limit [Å]	3.200	6.870	3.200
Rmerge	0.194	0.048	1.988
Rmeas	0.202	0.050	2.074
Rpim	0.053	0.013	0.566
Total number of observations	212760
Number of reflections	15284	1726	1447
<I/σ(I)>	5.8
Completeness [%]	99.8	99.7	97.8
Redundancy	13.9	14.2	12.4
CC(1/2)	0.994	0.999	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		283	0.05 M sodium cacodylate, pH5.5 , 0.1 M Magnesium acetate, 16% PEG6k