7HIB

Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0015381-001 (CHIKV_MacB-x2183)

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	87.802, 87.802, 85.488
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.050 - 1.580
R-factor	0.1949
Rwork	0.194
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
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]	39.040	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.099	3.065
Rmeas	0.104	3.247
Rpim	0.032	1.066
Total number of observations	1062643	45562
Number of reflections	100977	4944
<I/σ(I)>	10.9	0.3
Completeness [%]	99.9
Redundancy	10.5	9.2
CC(1/2)	0.997	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