7CJM

SARS CoV-2 PLpro in complex with GRL0617

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-28
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	I 41 2 2
Unit cell lengths	112.294, 112.294, 220.379
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.300 - 3.200
R-factor	0.269
Rwork	0.268
R-free	0.28590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6wrh
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.300	3.314
High resolution limit [Å]	3.200	3.200
Rmerge	0.190	0.487
Rmeas	0.207	0.529
Rpim		0.203
Number of reflections	11963	1180
<I/σ(I)>	12.92	4.27
Completeness [%]	99.0	99.83
Redundancy	6.3	6.6
CC(1/2)	0.980	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	283	12% PEG 3350, 0.1M Tris pH 7.5, 0.005M Cobalt(II) chloride hexahydrate, 0.005M Cadmium chloride hemi(pentahydrate), 0.005M Magnesium chloride hexahydrate, 0.005M Nickel(II) chloride hexahydrate