7H7Y

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1198386795 (CHIKV_MacB-x1103)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-19
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97626
Spacegroup name	P 31
Unit cell lengths	86.884, 86.884, 85.312
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.240 - 1.370
R-factor	0.18151
Rwork	0.180
R-free	0.20749
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.685
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]	75.240	1.390
High resolution limit [Å]	1.370	1.370
Rmerge	0.057	1.563
Rmeas	0.060	1.783
Rpim	0.019	0.840
Total number of observations	1342845	21040
Number of reflections	145797	4999
<I/σ(I)>	18.2	0.4
Completeness [%]	96.4
Redundancy	9.2	4.2
CC(1/2)	0.999	0.355

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