7H8I

Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z362772344 (CHIKV_MacB-x1194)

This is a non-PDB format compatible entry.

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)	0.97626
Spacegroup name	P 31
Unit cell lengths	87.116, 87.116, 85.106
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.440 - 1.650
R-factor	0.18921
Rwork	0.187
R-free	0.23639
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.445
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]	75.440	1.740
High resolution limit [Å]	1.650	1.650
Rmerge	0.178	4.828
Rmeas	0.187	5.063
Rpim	0.057	1.520
Total number of observations	927019	136194
Number of reflections	86970	12734
<I/σ(I)>	10.5	0.9
Completeness [%]	100.0
Redundancy	10.7	10.7
CC(1/2)	0.998	0.357

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