7H8O

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1203748449 (CHIKV_MacB-x1268)

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	2023-11-20
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	P 31
Unit cell lengths	87.670, 87.670, 85.592
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.860 - 1.470
R-factor	0.18975
Rwork	0.188
R-free	0.22627
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.545
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]	56.810	1.490
High resolution limit [Å]	1.470	1.470
Rmerge	0.072	2.516
Rmeas	0.076	2.705
Rpim	0.024	0.978
Total number of observations	1252628	47042
Number of reflections	125386	6260
<I/σ(I)>	12.2	0.2
Completeness [%]	100.0
Redundancy	10	7.5
CC(1/2)	0.999	0.329

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