7H6Y

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1270393711 (CHIKV_MacB-x0404)

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	87.326, 87.326, 85.671
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.630 - 1.410
R-factor	0.18289
Rwork	0.181
R-free	0.20985
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]	75.650	1.430
High resolution limit [Å]	1.410	1.410
Rmerge	0.070	2.816
Rmeas	0.074	3.052
Rpim	0.023	1.168
Total number of observations	1364596	45553
Number of reflections	140894	6882
<I/σ(I)>	15	0.3
Completeness [%]	100.0
Redundancy	9.7	6.6
CC(1/2)	0.999	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