2OC0

Structure of NS3 complexed with a ketoamide inhibitor SCh491762

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	95
Wavelength(s)	1.00
Spacegroup name	H 3 2
Unit cell lengths	224.264, 224.264, 75.451
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 2.300
Rwork	0.199
R-free	0.25400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2o8m
RMSD bond length	1.930
RMSD bond angle	1.479
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (98.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.250	2.250
Number of reflections	33806
<I/σ(I)>	26.4	2.3
Completeness [%]	98.7	83.1
Redundancy	4.2	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277	The protein (NS3 complexed with KK-NS4a(21-39)-KK peptide) was at 12-15 mg/ml in 15 mM MES, pH 6.5 1 M NaCl 20 mM b -mercaptoethanol. Hanging Drops were formed by mixing 4:l protein solution with 4:l {0.75-1.0 M NaCl 0.1M Na/K phosphate 0.1 M Mes, pH 5.8-6.1 20 mM b-mercaptoethanol} The drop was equilibrated the drops over 1 ml {(1.25-1.50 M) NaCl - 0.1M Na/K phosphate 0.1 M Mes, pH 5.6-5.8, 20 mM b-mercaptoethanol} , VAPOR DIFFUSION, HANGING DROP, temperature 277K