7H7H

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z600458168 (CHIKV_MacB-x0822)

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	2023-11-11
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.516, 87.516, 85.709
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.840 - 1.500
R-factor	0.18252
Rwork	0.181
R-free	0.21041
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.559
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]	56.780	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.086	2.153
Rmeas	0.090	2.304
Rpim	0.028	0.808
Total number of observations	1200986	46157
Number of reflections	117560	5813
<I/σ(I)>	14.6	0.5
Completeness [%]	100.0
Redundancy	10.2	7.9
CC(1/2)	0.996	0.373

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