7LLF

SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-83

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-12
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.1271
Spacegroup name	P 1 21 1
Unit cell lengths	46.713, 147.365, 60.277
Unit cell angles	90.00, 99.72, 90.00

Refinement procedure

Resolution	46.290 - 2.300
R-factor	0.2196
Rwork	0.217
R-free	0.25980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jrn
RMSD bond length	0.005
RMSD bond angle	1.322
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.290	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.164
Rmeas	0.196
Rpim	0.106
Number of reflections	33851	2626
<I/σ(I)>	5	0.5
Completeness [%]	95.1	76.1
Redundancy	3.3	2.3
CC(1/2)	0.988	0.148

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	0.1 M MIB buffer pH 6.5, 0.2M (NH4)2SO4, 13-16% PEG 3350, 20% glycerol