7OFS

Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 4-(2-hydroxyethyl)phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	277
Detector technology	PIXEL
Collection date	2020-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 32 2 1
Unit cell lengths	82.402, 82.402, 134.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.780 - 1.900
R-factor	0.1861
Rwork	0.185
R-free	0.21420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nfv
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.780	1.968
High resolution limit [Å]	1.900	1.900
Number of reflections	42250	4154
<I/σ(I)>	15.2
Completeness [%]	99.9	99.9
Redundancy	11	10.5
CC(1/2)	0.990	0.505

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	Co-crystallization with the compounds was achieved mixing 0.2 uL of protein solution (22 mg/mL) in 50 mM TRIS buffer (pH 8.0) containing 1 mM TCEP and 150 mM NaCl with 0.1 uL of reservoir solution consisting of 1.0M NaH2PO4/1.0MKH2PO4, 100mM Tris_HCl pH=7.5. This growth solution was equilibrated by sitting drop vapor diffusion against 80 uL reservoir solution. Prior to crystallization 100 nL droplets of 10 mM compound solutions in DMSO were applied to the wells of SwissCI 96-well plates (2-well) and subsequently dried in vacuum.