7QCK

Structure of SARS-CoV-2 Papain-like Protease bound to N-(2,5-dihydroxybenzylidene)-thiosemicarbazone

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]	100
Detector technology	PIXEL
Collection date	2020-12-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 32 2 1
Unit cell lengths	83.368, 83.368, 134.237
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.160 - 1.920
R-factor	0.203
Rwork	0.202
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7nfv
RMSD bond length	0.010
RMSD bond angle	1.095
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.18-3855_9999)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.160	1.989
High resolution limit [Å]	1.920	1.920
Number of reflections	41889	4128
<I/σ(I)>	9.33
Completeness [%]	99.9
Redundancy	10.6
CC(1/2)	0.998	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Tris-HCl pH 8.0, 10% glycerol, 0.8 M sodium dihydrogenphosphate, 1.2 M potassium hydrogenphosphate