5EQQ

Crystal structure of HCV NS3/4A WT protease in complex with 5172-Linear (MK-5172 linear analogue)

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
Detector technology	CCD
Collection date	2012-06-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	54.713, 58.420, 59.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.900 - 1.650
R-factor	0.1647
Rwork	0.163
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Data scaling software	HKL-2000
Phasing software	PHASER (2.3.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.098	0.061	0.388
Total number of observations	157020
Number of reflections	23941
<I/σ(I)>	9.1
Completeness [%]	99.9	99.5	99.9
Redundancy	6.6	6.9	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	100mM MES buffer, 4% (w/v) ammonium sulfate, 20-26% PEG 3350