3SUF

Crystal structure of NS3/4A protease variant D168A in complex with MK-5172

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Collection date	2011-04-22
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	56.004, 103.560, 73.510
Unit cell angles	90.00, 112.04, 90.00

Refinement procedure

Resolution	29.220 - 2.190
R-factor	0.20184
Rwork	0.199
R-free	0.25932
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.394
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.280
High resolution limit [Å]	2.190	4.730	2.190
Rmerge	0.079	0.038	0.389
Number of reflections	37671
<I/σ(I)>	9.4
Completeness [%]	95.9	96.6	94.5
Redundancy	2.9	3	2.7

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