7I2P

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 Z221421630 (DNV2_NS5A-x0644)

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	2023-12-04
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	82.382, 115.921, 146.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.900 - 1.760
R-factor	0.18688
Rwork	0.185
R-free	0.22385
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.457
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]	57.910	1.790
High resolution limit [Å]	1.760	1.760
Rmerge	0.100	3.605
Rmeas	0.104	3.756
Rpim	0.028	1.045
Total number of observations	950820	49340
Number of reflections	69540	3898
<I/σ(I)>	13.8	0.4
Completeness [%]	99.9
Redundancy	13.7	12.7
CC(1/2)	0.999	0.388

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