7H8A

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z3225843273 (CHIKV_MacB-x1139)

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	87.110, 87.110, 85.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.440 - 1.380
R-factor	0.17681
Rwork	0.176
R-free	0.19662
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.661
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]	75.450	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.064	1.933
Rmeas	0.068	2.118
Rpim	0.021	0.852
Total number of observations	1411999	44781
Number of reflections	149240	7409
<I/σ(I)>	17.5	0.4
Completeness [%]	100.0
Redundancy	9.5	6
CC(1/2)	1.000	0.331

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