7I2G

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 Z1079512010 (DNV2_NS5A-x0379)

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	82.422, 116.041, 147.388
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.690 - 1.850
R-factor	0.20889
Rwork	0.207
R-free	0.24669
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.299
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]	73.690	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.213	6.127
Rmeas	0.221	6.360
Rpim	0.059	1.699
Total number of observations	830374	51028
Number of reflections	60472	3664
<I/σ(I)>	7.8	0.2
Completeness [%]	99.9
Redundancy	13.7	13.9
CC(1/2)	0.998	0.329

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