5EHG

DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND MOLECULE BF341

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9794
Spacegroup name	P 21 21 2
Unit cell lengths	61.145, 185.730, 52.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.860 - 2.020
R-factor	0.1734
Rwork	0.170
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p97
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS ((VERSION January 10)
Data scaling software	SCALA (6.4)
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.860	2.022
High resolution limit [Å]	2.015	2.015
Rmerge	0.168	0.967
Number of reflections	39664
<I/σ(I)>	9.5	3.5
Completeness [%]	98.8	99.7
Redundancy	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	25% PEG 8000 100mM Tris 200mM NaCl 20mM Trisodium citrate