7IML

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 Z1220452176 (Nprot-x0423)

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	2020-08-12
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.91261
Spacegroup name	I 41
Unit cell lengths	88.276, 88.276, 40.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.180 - 1.550
R-factor	0.19478
Rwork	0.192
R-free	0.25145
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yun
RMSD bond length	0.008
RMSD bond angle	1.431
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]	44.138	1.694
High resolution limit [Å]	1.550	1.550
Rmerge	0.064	0.809
Rmeas	0.070	0.917
Rpim	0.028	0.413
Total number of observations	69052	2328
Number of reflections	11096	556
<I/σ(I)>	12.5	1.3
Completeness [%]	48.2
Redundancy	6.2	4.2

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