7IMU

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 Z198195774 (Nprot-x0552)

This is a non-PDB format compatible entry.

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	88.732, 88.732, 39.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.740 - 1.710
R-factor	0.20232
Rwork	0.199
R-free	0.26807
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yun
RMSD bond length	0.007
RMSD bond angle	1.522
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]	44.366	1.833
High resolution limit [Å]	1.705	1.705
Rmerge	0.063	0.919
Rmeas	0.068	1.023
Rpim	0.027	0.441
Total number of observations	56933	2277
Number of reflections	8929	448
<I/σ(I)>	14.2	1.6
Completeness [%]	53.3
Redundancy	6.4	5.1

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