7H90

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1378432729 (CHIKV_MacB-x1337)

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	2023-11-13
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.390, 87.390, 85.783
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.820 - 1.450
R-factor	0.1927
Rwork	0.191
R-free	0.22333
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.502
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]	56.750	1.470
High resolution limit [Å]	1.450	1.450
Rmerge	0.075	2.761
Rmeas	0.079	2.979
Rpim	0.025	1.100
Total number of observations	1290240	46954
Number of reflections	130059	6497
<I/σ(I)>	14.2	0.3
Completeness [%]	100.0
Redundancy	9.9	7.2
CC(1/2)	0.999	0.379

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