4JU2

Crystal structure of hcv ns5b polymerase in complex with compound 12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2009-06-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	105.540, 107.740, 135.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.700
Rwork	0.201
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mwv
RMSD bond length	0.007
RMSD bond angle	1.269
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNX (2002)
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.850
High resolution limit [Å]	2.690	2.690
Rmerge	0.107	0.529
Number of reflections	43399
<I/σ(I)>	17.71	3.13
Completeness [%]	99.6	97.8
Redundancy	6.6	6.12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.4	284	100 mM MES, 21% PEGmme 5000, 400 mM Ammonium sulfate, 10% glycerol , pH 5.4, VAPOR DIFFUSION, HANGING DROP, temperature 284K