9F2I

Crystal structure of SARS-CoV-2 N-protein C-terminal domain in complex with 2-amino-1,3-benzothiazol-6-ol

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-06
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.873128
Spacegroup name	P 1 21 1
Unit cell lengths	93.523, 45.935, 110.012
Unit cell angles	90.00, 93.79, 90.00

Refinement procedure

Resolution	109.770 - 1.450
R-factor	0.18679
Rwork	0.185
R-free	0.21389
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.424
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.770	1.470
High resolution limit [Å]	1.450	1.450
Rpim	0.064	0.475
Number of reflections	165420	8004
<I/σ(I)>	7	1.5
Completeness [%]	99.8	98.2
Redundancy	4.4	3.8
CC(1/2)	0.988	0.618

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	PEG 3350 38%, 0.1 M Tris pH 8.5, 50 mM ammonium sulfate and 1 mM InsP6. Protein:precipitant ratio 1:1. Protein concentration: 16.5 mg/ml. Protein buffer: 20 mM Tris pH 8.0 and 150 mM NaCl. Soaking 2 weeks with saturated concentration of riluzole-like compound in PEG 3350 40%, 0.1 M Tris pH 8.5, 50 mM ammonium sulfate, 1 mM InsP6 condition.