3SUD

Crystal structure of NS3/4A protease in complex with MK-5172

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Collection date	2011-03-31
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	56.133, 102.698, 73.289
Unit cell angles	90.00, 112.54, 90.00

Refinement procedure

Resolution	36.480 - 1.960
R-factor	0.18679
Rwork	0.184
R-free	0.23749
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.429
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	2.030
High resolution limit [Å]	1.960	4.220	1.960
Rmerge	0.066	0.041	0.195
Number of reflections	50198
<I/σ(I)>	10
Completeness [%]	91.6	91.4	92.6
Redundancy	2	2.4	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop, vapor diffusion	6.2	295	20-25% PEG 3350, 0.1M MES (pH 6.5), 4% ammonium sulfate, hanging drop, vapor diffusion, temperature 295K