7H6K

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 (CHIKV_MacB-x0281)

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	2023-10-05
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.374, 87.374, 85.505
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.670 - 1.330
R-factor	0.17795
Rwork	0.177
R-free	0.20054
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.677
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]	85.510	1.350
High resolution limit [Å]	1.330	1.330
Rmerge	0.057	1.447
Rmeas	0.060	1.693
Rpim	0.019	0.856
Total number of observations	1492808	30201
Number of reflections	167465	8016
<I/σ(I)>	16.5	0.4
Completeness [%]	99.8
Redundancy	8.9	3.8
CC(1/2)	0.999	0.351

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