7H9F

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z415653738 (CHIKV_MacB-x1435)

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	2023-11-24
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.858, 87.858, 85.814
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	76.090 - 1.610
R-factor	0.20073
Rwork	0.199
R-free	0.24258
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.447
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]	76.080	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.119	3.685
Rmeas	0.125	3.881
Rpim	0.039	1.211
Total number of observations	1020340	48478
Number of reflections	95709	4788
<I/σ(I)>	12.1	0.4
Completeness [%]	99.6
Redundancy	10.7	10.1
CC(1/2)	0.991	0.345

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