7N7W

Crystal Structure of SARS-CoV-2 NendoU in complex with CSC000178569

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	150.104, 150.104, 113.206
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	85.370 - 2.420
R-factor	0.1955
Rwork	0.194
R-free	0.22810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6x1b
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	130.029	130.029	2.193
High resolution limit [Å]	2.150	5.851	2.156
Rmerge	0.751	0.153	7.985
Rmeas	0.790	0.162	8.393
Rpim	0.245	0.051	2.576
Total number of observations		41000	40892
Number of reflections	78302	3994	3867
<I/σ(I)>	4	12.4	0.5
Completeness [%]	100.0	100	100
Redundancy	10.4	10.3	10.6
CC(1/2)	0.981	0.997	0.195

Crystallization Conditions

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