7N7Y

Crystal Structure of SARS-CoV-2 NendoU in complex with Z18197050

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91256
Spacegroup name	P 63
Unit cell lengths	150.302, 150.302, 112.623
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.080 - 2.090
R-factor	0.2175
Rwork	0.217
R-free	0.24080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6x1b
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.280	75.280	2.153
High resolution limit [Å]	2.090	5.744	2.116
Rmerge	0.256	0.064	6.500
Rmeas	0.270	0.068	6.831
Rpim	0.084	0.022	2.092
Total number of observations		43467	43603
Number of reflections	82719	4239	4136
<I/σ(I)>	6.7	24.6	0.5
Completeness [%]	100.0	100	100
Redundancy	10.3	10.3	10.5
CC(1/2)	0.997	0.997	0.223

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Na3 Citrate pH 5,14% w/v PEG6000