7ILT

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 Z1545313172 (Nprot-x0190)

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	88.639, 88.639, 40.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.360 - 1.720
R-factor	0.20345
Rwork	0.200
R-free	0.27490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yun
RMSD bond length	0.005
RMSD bond angle	1.381
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]	44.320	1.861
High resolution limit [Å]	1.717	1.717
Rmerge	0.057	0.877
Rmeas	0.062	0.970
Rpim	0.025	0.404
Total number of observations	54604	2289
Number of reflections	8575	433
<I/σ(I)>	10.3	1.7
Completeness [%]	50.6
Redundancy	6.4	5.3

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