7H6W

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1267773765 (CHIKV_MacB-x0398)

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	87.503, 87.503, 85.706
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.780 - 1.380
R-factor	0.18376
Rwork	0.182
R-free	0.21083
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.654
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]	75.790	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.074	2.272
Rmeas	0.078	2.486
Rpim	0.024	0.997
Total number of observations	1427863	45190
Number of reflections	151038	7528
<I/σ(I)>	13.1	0.3
Completeness [%]	100.0
Redundancy	9.5	6
CC(1/2)	0.999	0.319

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