5I3P

DENGUE SEROTYPE 3 RNA-DEPENDENT RNA POLYMERASE BOUND TO COMPOUND 27

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	2014-02-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	161.364, 176.111, 57.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.480 - 2.450
R-factor	0.1716
Rwork	0.169
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hhj
RMSD bond length	0.010
RMSD bond angle	1.070
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]	88.060	88.060	2.730
High resolution limit [Å]	2.450	5.470	2.450
Rmerge	0.121	0.040	0.810
Number of reflections	30978
<I/σ(I)>	14.4
Completeness [%]	99.9	99.9	99.8
Redundancy	6.7	6.3	6.9
CC(1/2)	0.997

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