8UVM

SARS-CoV-2 papain-like protease (PLpro) complex with covalent inhibitor Jun11313

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 3 2 1
Unit cell lengths	190.997, 190.997, 112.926
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.900 - 2.850
R-factor	0.1801
Rwork	0.178
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.379
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.000	2.900
High resolution limit [Å]	2.850	2.850
Rmerge	0.187	0.944
Rmeas	0.193	0.998
Rpim	0.043	0.309
Number of reflections	55567	2673
<I/σ(I)>	10.67	0.8
Completeness [%]	99.8	96.7
Redundancy	18.9	8.9
CC(1/2)	0.996	0.472

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	277	2.5M Ammonium Sulfate, 0.1M Sodium citrate dibasic trihydrate pH 6.7