3SU0

Crystal structure of NS3/4A protease variant R155K in complex with danoprevir

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	2010-03-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	55.279, 58.537, 60.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.840 - 1.159
R-factor	0.1537
Rwork	0.153
R-free	0.17180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3M5M CHAIN B
RMSD bond length	0.009
RMSD bond angle	1.323
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	1.200
High resolution limit [Å]	1.159	2.500	1.159
Rmerge	0.055	0.033	0.471
Number of reflections	67429
<I/σ(I)>	11.2
Completeness [%]	97.9	97.7	90.4
Redundancy	5.8	5.8	4.7

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