7ILN

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 Z2856434879 (Nprot-x0083)

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)	0.91258
Spacegroup name	I 41
Unit cell lengths	88.461, 88.461, 40.322
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.550 - 1.730
R-factor	0.20633
Rwork	0.202
R-free	0.28854
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yun
RMSD bond length	0.008
RMSD bond angle	1.424
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]	62.551	1.857
High resolution limit [Å]	1.727	1.727
Rmerge	0.068	0.887
Rmeas	0.074	0.989
Rpim	0.030	0.426
Total number of observations	56071	2290
Number of reflections	8821	443
<I/σ(I)>	11.2	1.7
Completeness [%]	53.3
Redundancy	6.4	5.2

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