7IMC

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 Z2856434779 (Nprot-x0374)

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	2020-08-13
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.91261
Spacegroup name	I 41
Unit cell lengths	88.572, 88.572, 38.962
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.630 - 1.540
R-factor	0.19718
Rwork	0.194
R-free	0.25209
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yun
RMSD bond length	0.006
RMSD bond angle	1.465
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]	44.286	1.686
High resolution limit [Å]	1.542	1.542
Rmerge	0.060	0.848
Rmeas	0.066	0.952
Rpim	0.026	0.418
Total number of observations	70822	2628
Number of reflections	11451	576
<I/σ(I)>	13.1	1.4
Completeness [%]	50.9
Redundancy	6.2	4.6

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