7ILQ

Group deposition for crystallographic fragment screening of SARS-CoV-2 nucleocapsid protein (CTD) -- Crystal Structure of SARS-CoV-2 nucleocapsid protein (CTD) in complex with Z44592329 (Nprot-x0125)

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	2020-08-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.91259
Spacegroup name	I 41
Unit cell lengths	88.346, 88.346, 39.917
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.210 - 1.750
R-factor	0.20371
Rwork	0.200
R-free	0.26892
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yun
RMSD bond length	0.007
RMSD bond angle	1.560
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.173	1.887
High resolution limit [Å]	1.754	1.754
Rmerge	0.068	0.921
Rmeas	0.074	1.026
Rpim	0.029	0.443
Total number of observations	43865	1730
Number of reflections	6873	345
<I/σ(I)>	12.6	1.6
Completeness [%]	44.0
Redundancy	6.4	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	298	0.1 M HEPES, pH 7.8, 10 % isopropanol, 23 % PEG4000