7H7X

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00024672 (CHIKV_MacB-x1091)

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)	0.97625
Spacegroup name	P 31
Unit cell lengths	87.241, 87.241, 85.302
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.550 - 1.460
R-factor	0.1878
Rwork	0.186
R-free	0.22059
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.498
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]	75.540	1.480
High resolution limit [Å]	1.460	1.460
Rmerge	0.083	3.049
Rmeas	0.088	3.290
Rpim	0.027	1.207
Total number of observations	1255245	32965
Number of reflections	123362	4748
<I/σ(I)>	14.1	0.4
Completeness [%]	97.6
Redundancy	10.2	6.9
CC(1/2)	0.997	0.335

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