5HN0

Dengue serotype 3 RNA-dependent RNA polymerase bound to compound 4

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	2012-08-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	161.400, 177.850, 57.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.660 - 2.050
R-factor	0.1829
Rwork	0.181
R-free	0.22670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hhj
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	BUSTER-TNT
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	119.521	40.350	2.160
High resolution limit [Å]	2.050	6.480	2.050
Rmerge		0.044	0.955
Number of reflections	52621
<I/σ(I)>	9.5	12.7	0.8
Completeness [%]	100.0	99.6	100
Redundancy	6.1	6.6	5.7

Crystallization Conditions

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