7D7L

The crystal structure of SARS-CoV-2 papain-like protease in complex with YM155

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	117.560, 117.560, 257.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.490 - 2.110
R-factor	0.1845
Rwork	0.183
R-free	0.21830
Structure solution method	SAD
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.490	48.490	2.160
High resolution limit [Å]	2.110	9.420	2.110
Rmerge	0.281	0.043	4.476
Rmeas	0.284	0.044	4.533
Total number of observations	2415119
Number of reflections	61372	823	4415
<I/σ(I)>	17.71	66.54	1.61
Completeness [%]	99.9	98.7	98.6
Redundancy	39.352	30.926	39.379
CC(1/2)	0.999	0.999	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	8	293	0.1M Tris pH 8.0, 2.0M Ammonium sulfate, 0.033% w/v Caffeine, 0.033% w/v Dithioerythritol, 0.033% w/v L-Methionine