5I3Q

DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO COMPOUND 29

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-14
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	161.136, 175.903, 57.789
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.530 - 1.880
R-factor	0.1771
Rwork	0.176
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hhj
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless (0.1.27)
Phasing software	BUSTER-TNT
Refinement software	BUSTER-TNT (2.11.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	118.820	118.820	2.100
High resolution limit [Å]	1.880	4.200	1.880
Rmerge	0.073	0.032	0.683
Number of reflections	66532
<I/σ(I)>	17.3
Completeness [%]	99.0	99.9	98.3
Redundancy	6.7	6.4	6.6
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	0.1M TRIS PH 8.0, 25% PEG 550 MME