7H9J

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z57376600 (CHIKV_MacB-x1454)

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	87.550, 87.550, 85.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.010 - 1.880
R-factor	0.24386
Rwork	0.241
R-free	0.30923
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.430
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]	42.850	1.930
High resolution limit [Å]	1.880	1.880
Rmerge	0.330	18.601
Rmeas	0.349	19.685
Rpim	0.110	6.349
Total number of observations	602866	41128
Number of reflections	59229	4277
<I/σ(I)>	7.1	0.2
Completeness [%]	99.0
Redundancy	10.2	9.6
CC(1/2)	0.990	0.630

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