7H6N

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1079512010 (CHIKV_MacB-x0295)

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	2023-10-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.369, 87.369, 85.724
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.790 - 1.520
R-factor	0.18273
Rwork	0.181
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.495
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]	56.730	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.147	5.191
Rmeas	0.155	5.541
Rpim	0.048	1.921
Total number of observations	1155958	45253
Number of reflections	112603	5548
<I/σ(I)>	11.2	0.4
Completeness [%]	100.0
Redundancy	10.3	8.2
CC(1/2)	0.999	0.284

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