7H7G

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z50145861 (CHIKV_MacB-x0760)

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	2023-11-23
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.632, 87.632, 85.737
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.890 - 1.370
R-factor	0.18008
Rwork	0.179
R-free	0.20744
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.706
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]	75.900	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.058	1.844
Rmeas	0.061	2.042
Rpim	0.019	0.857
Total number of observations	1449418	42348
Number of reflections	154797	7716
<I/σ(I)>	16.7	0.4
Completeness [%]	100.0
Redundancy	9.4	5.5
CC(1/2)	0.999	0.328

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