7HIU

Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors from the READDI-AC AViDD center -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with RA-0188492-02 (CHIKV_MacB-x2399)

This is a non-PDB format compatible entry.

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	2024-07-04
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92208
Spacegroup name	P 31
Unit cell lengths	87.916, 87.916, 85.862
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.660 - 1.440
R-factor	0.1959
Rwork	0.195
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vuq
RMSD bond length	0.011
RMSD bond angle	0.940
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4 (23-JAN-2024))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.130	1.460
High resolution limit [Å]	1.440	1.440
Rmerge	0.084	2.885
Rmeas	0.088	3.113
Rpim	0.027	1.158
Total number of observations	1322034	47158
Number of reflections	134398	6660
<I/σ(I)>	11.9	0.2
Completeness [%]	100.0
Redundancy	9.8	7.1
CC(1/2)	0.998	0.276

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