7H8G

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z228586860 (CHIKV_MacB-x1185)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-19
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97626
Spacegroup name	P 31
Unit cell lengths	87.112, 87.112, 85.098
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.520 - 1.370
R-factor	0.17934
Rwork	0.178
R-free	0.20901
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.670
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]	56.450	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.058	1.655
Rmeas	0.061	1.888
Rpim	0.019	0.891
Total number of observations	1346130	20865
Number of reflections	145930	5042
<I/σ(I)>	18.2	0.5
Completeness [%]	96.0
Redundancy	9.2	4.1
CC(1/2)	0.999	0.317

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293.15	0.1 M Potassium thiocyanate, 0.1 M Sodium bromide, 0.1 M Tris, pH 7.8, 25 % PEG Smear Broad