7H8Y

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57127903 (CHIKV_MacB-x1331)

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	2023-11-13
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.459, 87.459, 84.596
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.490 - 1.910
R-factor	0.20589
Rwork	0.203
R-free	0.25758
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.306
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]	56.420	1.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.112	2.946
Rmeas	0.118	3.090
Rpim	0.036	0.930
Total number of observations	599147	41510
Number of reflections	56135	3796
<I/σ(I)>	12.1	0.4
Completeness [%]	100.0
Redundancy	10.7	10.9
CC(1/2)	0.998	0.324

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