9BF7

SARS-CoV-2 Papain-like Protease (PLpro) C111S Untagged Crystal Structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-11-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92
Spacegroup name	P 32 2 1
Unit cell lengths	81.729, 81.729, 134.563
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.320 - 1.680
R-factor	0.1697
Rwork	0.169
R-free	0.19550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.912
Data reduction software	autoPROC (1.0.5 (20211020))
Data scaling software	XDS (BUILT 20230630)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.320	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.085	0.057
Rmeas	0.088	0.058
Rpim	0.020	0.013
Number of reflections	52189	2983
<I/σ(I)>	18.8	1.29
Completeness [%]	86.9
Redundancy	18.8
CC(1/2)	0.999	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277.15	Monosodium phosphate, dipotassium phosphate, tris-HCl, sucrose