9BF8

SARS-CoV-2 Papain-like Protease (PLpro) 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	82.342, 82.342, 136.407
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.600 - 1.850
R-factor	0.1779
Rwork	0.177
R-free	0.20180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.032
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]	31.600	5.024
High resolution limit [Å]	1.850	1.853
Rmerge	0.180
Rmeas	0.185
Rpim	0.043
Number of reflections	46024	2489
<I/σ(I)>	10.5
Completeness [%]	99.7
Redundancy	19.4
CC(1/2)	0.996	0.995

Crystallization Conditions

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