4WF8

Crystal structure of NS3/4A protease in complex with Asunaprevir

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	2012-04-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	39.350, 60.893, 80.875
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.594 - 1.700
R-factor	0.1937
Rwork	0.192
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.080
RMSD bond angle	1.692
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.700
High resolution limit [Å]	1.660	3.580	1.600
Rmerge	0.068	0.041	0.315
Total number of observations	170394
Number of reflections	22158
<I/σ(I)>	11.6
Completeness [%]	92.7	90.7	96.8
Redundancy	7.7	6.9	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	20 to 26% PEG-3350, 0.1 M sodium MES buffer at pH 6.5, and 4% ammonium sulfate