3RC5

Molecular mechanisms of viral and host-cell substrate recognition by HCV NS3/4A protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Collection date	2010-08-05
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	54.096, 58.210, 61.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.050 - 1.600
R-factor	0.1725
Rwork	0.171
R-free	0.19290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 3M5M
RMSD bond length	0.009
RMSD bond angle	1.260
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.039	0.024	0.230
Number of reflections	26041
<I/σ(I)>	18.8
Completeness [%]	99.3	97.4	99.1
Redundancy	3.7	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop, vapor diffusion	6.5	295	20-25% PEG 3350, 0.1M MES (pH 6.5), 4% ammonium sulfate, hanging drop, vapor diffusion, temperature 295K