4J08

Crystal structure of hcv ns5b polymerase in complex with 2-{[(4-METHYLPHENYL)SULFONYL]AMINO}-5-PHENOXYBENZOIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2005-08-16
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	106.830, 107.680, 135.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
Rwork	0.225
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3mwv
RMSD bond length	0.006
RMSD bond angle	1.283
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX (2002)
Refinement software	CNX (2002)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.077	0.513
<I/σ(I)>	19.67	3.74
Completeness [%]	99.9	100
Redundancy		5.8

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