7H81

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z940713508 (CHIKV_MacB-x1114)

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	87.261, 87.261, 85.392
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.660 - 1.490
R-factor	0.19282
Rwork	0.191
R-free	0.22777
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.493
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]	56.600	1.520
High resolution limit [Å]	1.490	1.490
Rmerge	0.082	2.372
Rmeas	0.087	2.571
Rpim	0.027	0.975
Total number of observations	1212953	37515
Number of reflections	118635	5635
<I/σ(I)>	12.5	0.3
Completeness [%]	99.7
Redundancy	10.2	6.7
CC(1/2)	0.998	0.305

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