9SH7

Crystal structure of DENV3 NS5 methyltransferase domain in complex with TO335 inhibitor

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-10
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.45388
Spacegroup name	P 21 21 2
Unit cell lengths	61.150, 183.266, 51.821
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.820 - 1.450
R-factor	0.1895
Rwork	0.188
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.968
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.820	1.506
High resolution limit [Å]	1.450	1.454
Number of reflections	86482	4582
<I/σ(I)>	19.98
Completeness [%]	83.8
Redundancy	1.7
CC(1/2)	1.000	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.2 M Magnesium chloride hexahydrate 0.1 M Tris , pH 8.5 30 % (w/v) PEG 4000