7I2U

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 Z32665176 (DNV2_NS5A-x0787)

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	82.625, 115.814, 145.894
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.500 - 1.960
R-factor	0.19625
Rwork	0.194
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.418
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]	49.450	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.232	4.627
Rmeas	0.241	4.818
Rpim	0.065	1.332
Total number of observations	692445	45298
Number of reflections	50558	3508
<I/σ(I)>	7.3	0.4
Completeness [%]	100.0
Redundancy	13.7	12.9
CC(1/2)	0.996	0.305

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