7HIL

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-0188488-01 (CHIKV_MacB-x2129)

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	2024-05-21
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92208
Spacegroup name	P 31
Unit cell lengths	87.500, 87.500, 85.820
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.940 - 1.650
R-factor	0.1795
Rwork	0.179
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vuq
RMSD bond length	0.009
RMSD bond angle	0.870
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]	30.630	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.096	3.026
Rmeas	0.100	3.180
Rpim	0.031	0.971
Total number of observations	937789	69287
Number of reflections	88414	6486
<I/σ(I)>	12	0.8
Completeness [%]	100.0
Redundancy	10.6	10.7
CC(1/2)	0.999	0.372

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