7H6X

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1267800292 (CHIKV_MacB-x0399)

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	87.372, 87.372, 85.659
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.770 - 1.330
R-factor	0.18273
Rwork	0.181
R-free	0.21092
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.678
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]	56.710	1.350
High resolution limit [Å]	1.330	1.330
Rmerge	0.057	1.704
Rmeas	0.060	1.948
Rpim	0.019	0.900
Total number of observations	1496542	30615
Number of reflections	165961	6975
<I/σ(I)>	17.4	0.4
Completeness [%]	98.8
Redundancy	9	4.4
CC(1/2)	0.998	0.317

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