7I2W

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 POB0015 (DNV2_NS5A-x0866)

This is a non-PDB format compatible entry.

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	2023-12-06
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.92124
Spacegroup name	I 2 2 2
Unit cell lengths	82.298, 116.048, 147.893
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.300 - 1.750
R-factor	0.20323
Rwork	0.201
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.374
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]	91.300	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.327	9.999
Rmeas	0.340	11.546
Rpim	0.091	3.248
Total number of observations	977374	48036
Number of reflections	71456	3855
<I/σ(I)>	8.2	0.3
Completeness [%]	99.9
Redundancy	13.7	12.5
CC(1/2)	0.998	0.315

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