7H9B

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1201619441 (CHIKV_MacB-x1417)

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	2023-11-21
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.618, 87.618, 85.817
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.910 - 1.610
R-factor	0.18842
Rwork	0.187
R-free	0.22172
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.447
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]	56.860	1.640
High resolution limit [Å]	1.610	1.610
Rmerge	0.220
Rmeas	0.231
Rpim	0.070	3.527
Total number of observations	1010993	47140
Number of reflections	95465	4721
<I/σ(I)>	10.4	0.4
Completeness [%]	100.0
Redundancy	10.6	10
CC(1/2)	0.996	0.350

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