7H80

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127349 (CHIKV_MacB-x1112)

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	87.228, 87.228, 85.159
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.580 - 1.780
R-factor	0.19562
Rwork	0.193
R-free	0.24442
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.359
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]	56.510	1.820
High resolution limit [Å]	1.780	1.780
Rmerge	0.189	2.821
Rmeas	0.199	2.969
Rpim	0.061	0.921
Total number of observations	729263	40164
Number of reflections	69271	3878
<I/σ(I)>	5.7	0.4
Completeness [%]	99.8
Redundancy	10.5	10.4
CC(1/2)	0.993	0.374

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