7H8Q

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079133092 (CHIKV_MacB-x1278)

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	2023-11-20
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.590, 87.590, 85.759
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.860 - 1.420
R-factor	0.18634
Rwork	0.185
R-free	0.21697
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.506
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]	75.860	1.440
High resolution limit [Å]	1.420	1.420
Rmerge	0.075	2.521
Rmeas	0.079	2.732
Rpim	0.024	1.041
Total number of observations	1348876	45714
Number of reflections	138858	6760
<I/σ(I)>	11.6	0.2
Completeness [%]	99.9
Redundancy	9.7	6.8
CC(1/2)	0.999	0.336

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