3SUG

Crystal structure of NS3/4A protease variant A156T 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	2011-04-04
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	53.883, 58.248, 62.026
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.680 - 1.800
R-factor	0.19391
Rwork	0.192
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.459
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	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.033	0.022	0.369
Number of reflections	16890
<I/σ(I)>	19
Completeness [%]	90.1	81.5	91.6
Redundancy	3.7	3.9	3.5

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