7H8K

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56791928 (CHIKV_MacB-x1203)

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	2023-11-12
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.597, 87.597, 85.912
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.860 - 1.540
R-factor	0.19598
Rwork	0.194
R-free	0.23125
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.538
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]	75.840	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.096	2.903
Rmeas	0.101	3.092
Rpim	0.031	1.056
Total number of observations	1131913	46273
Number of reflections	109115	5449
<I/σ(I)>	11.9	0.3
Completeness [%]	100.0
Redundancy	10.4	8.5
CC(1/2)	0.998	0.285

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