7LBR

SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-89

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	2020-12-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.1271
Spacegroup name	P 1 21 1
Unit cell lengths	46.756, 145.871, 60.150
Unit cell angles	90.00, 99.64, 90.00

Refinement procedure

Resolution	46.050 - 2.200
R-factor	0.1981
Rwork	0.196
R-free	0.24060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jrn
RMSD bond length	0.007
RMSD bond angle	1.351
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.100	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.131	1.399
Rmeas	0.152
Rpim	0.075	0.876
Total number of observations	153771
Number of reflections	39644	3279
<I/σ(I)>	6.5
Completeness [%]	98.5	94.5
Redundancy	3.9	3.4
CC(1/2)	0.994	0.458

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	0.1M MIB buffer pH 6.5, 0.02M (NH4)2SO4, 13-16% PEG 3350, 20% glycerol