8JIX

Crystal structure of the Bagaza virus helicase and structure-based discovery of a novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	289.15
Detector technology	PIXEL
Collection date	2022-09-28
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	56.435, 71.196, 115.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.320 - 1.710
Rwork	0.182
R-free	0.20420
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.320	1.800
High resolution limit [Å]	1.710	1.710
Rmerge	0.077	0.785
Rmeas	0.097
Rpim	0.058	0.627
Number of reflections	50049	7273
<I/σ(I)>	13.7	3.1
Completeness [%]	97.5	98.5
Redundancy	4.8	4.4
CC(1/2)	0.998	0.564

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289.15	0.2 M Sodium malonate, pH 6.0,20% w/v Polyethylene glycol 3,350