1OS5

Crystal structure of HCV NS5B RNA polymerase complexed with a novel non-competitive inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-04-09
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	83.000, 83.000, 180.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.200
R-factor	0.201
Rwork	0.207
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NS5B polymerase with single mutation at K106Q or K114R.
RMSD bond length	0.008
RMSD bond angle	1.530
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.034	0.108
Number of reflections	31057
<I/σ(I)>	20	10
Completeness [%]	97.0	72
Redundancy	6.7	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	4 *	ammonium sulfate, ammonium acetate, mePEG2000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium acetate	0.2 (M)
2	1	reservoir	PEG2000 MME	0.1 (M)
3	1	reservoir	PEG2000 MME	30 (%)	pH4.6