7LLZ

SARS-CoV-2 papain-like protease (PLpro) bound to inhibitor XR8-69

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	46.758, 146.155, 60.299
Unit cell angles	90.00, 99.38, 90.00

Refinement procedure

Resolution	46.180 - 2.900
R-factor	0.1981
Rwork	0.196
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jrn
RMSD bond length	0.004
RMSD bond angle	1.304
Data reduction software	xia2
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]	48.720	3.080
High resolution limit [Å]	2.900	2.900
Rmerge	0.179	0.370
Rmeas	0.195	0.406
Rpim	0.076	0.165
Total number of observations	110303
Number of reflections	17711	2843
<I/σ(I)>	8.1
Completeness [%]	99.9	100
Redundancy	6.2	5.7
CC(1/2)	0.927	0.945

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	287	0.1M MIB buffer pH 6.5, 0.2 M (NH4)2SO4, 13-16% PEG 3350, 20% glycerol
1	VAPOR DIFFUSION, HANGING DROP	6.5	287	0.1M MIB buffer pH 6.5, 0.2 M (NH4)2SO4, 13-16% PEG 3350, 20% glycerol