3HHK

HCV NS5b polymerase complex with a substituted benzothiadizine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM1A
Synchrotron site	ESRF
Beamline	BM1A
Temperature [K]	100
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	85.740, 107.442, 126.807
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.920 - 1.700
R-factor	0.22989
Rwork	0.229
R-free	0.24962
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.939
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	81.920
High resolution limit [Å]	1.700
Rmerge	0.066
Number of reflections	112795
<I/σ(I)>	11.3
Completeness [%]	87.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	micro seeding requied, chnage from pH 5.5 to 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K