7I2R

Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z31432226 (DNV2_NS5A-x0759)

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	2023-12-05
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	81.930, 115.957, 148.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.750 - 1.800
R-factor	0.21091
Rwork	0.209
R-free	0.24628
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.335
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]	45.710	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.166	5.707
Rmeas	0.172	5.923
Rpim	0.046	1.576
Total number of observations	901257	53920
Number of reflections	65705	3834
<I/σ(I)>	9.1	0.2
Completeness [%]	100.0
Redundancy	13.7	14.1
CC(1/2)	0.999	0.416

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	350 mM Magnesium chloride, 10% PEG 4000, 100 mM MES, pH 6.5