7H8D

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z281773378 (CHIKV_MacB-x1175)

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	2023-11-12
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.563, 87.563, 85.748
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.870 - 1.610
R-factor	0.19941
Rwork	0.197
R-free	0.24063
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.405
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]	56.810	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.176	2.804
Rmeas	0.184	2.957
Rpim	0.056	0.932
Total number of observations	1003992	45496
Number of reflections	94997	4551
<I/σ(I)>	5	0.2
Completeness [%]	99.9
Redundancy	10.6	10
CC(1/2)	0.993	0.339

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