7I2N

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 Z1685106505 (DNV2_NS5A-x0571)

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	2023-11-30
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	82.762, 116.494, 147.357
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.390 - 1.920
R-factor	0.20209
Rwork	0.200
R-free	0.24699
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.408
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC5

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.420	1.960
High resolution limit [Å]	1.920	1.920
Rmerge	0.189	4.683
Rmeas	0.196	4.869
Rpim	0.053	1.321
Total number of observations	748294	48240
Number of reflections	54673	3619
<I/σ(I)>	8.2	0.3
Completeness [%]	99.9
Redundancy	13.7	13.3
CC(1/2)	0.998	0.237

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