7H8C

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468 (CHIKV_MacB-x1151)

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	87.422, 87.422, 85.716
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.810 - 1.520
R-factor	0.18292
Rwork	0.181
R-free	0.21805
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.588
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]	56.740	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.114	3.557
Rmeas	0.120	3.797
Rpim	0.037	1.323
Total number of observations	1164972	46467
Number of reflections	112821	5658
<I/σ(I)>	12.7	0.4
Completeness [%]	100.0
Redundancy	10.3	8.2
CC(1/2)	0.998	0.343

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