7I2F

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 Z1079168976 (DNV2_NS5A-x0378)

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	2023-12-03
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	82.380, 115.780, 147.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.590 - 2.050
R-factor	0.19647
Rwork	0.193
R-free	0.25069
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.411
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]	45.590	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.384	6.459
Rmeas	0.398	6.695
Rpim	0.107	1.752
Total number of observations	613066	46405
Number of reflections	44692	3240
<I/σ(I)>	7.7	0.6
Completeness [%]	100.0
Redundancy	13.7	14.3
CC(1/2)	0.996	0.309

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