7H76

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z198194396 (CHIKV_MacB-x0543)

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	2023-10-07
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.411, 87.411, 85.675
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.790 - 1.400
R-factor	0.18123
Rwork	0.180
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.531
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]	56.730	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.065	2.299
Rmeas	0.068	2.506
Rpim	0.021	0.975
Total number of observations	1384296	45883
Number of reflections	144212	7127
<I/σ(I)>	14.9	0.3
Completeness [%]	100.0
Redundancy	9.6	6.4
CC(1/2)	0.999	0.372

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