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6C2O

Crystal structure of HCV NS3/4A protease variant Y56H in complex with danoprevir

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 23-ID-B
Synchrotron siteAPS
Beamline23-ID-B
Temperature [K]100
Detector technologyPIXEL
Collection date2017-07-07
DetectorDECTRIS EIGER X 16M
Wavelength(s)1.0
Spacegroup nameP 21 21 21
Unit cell lengths55.444, 58.950, 59.994
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution29.475 - 1.179
R-factor0.124
Rwork0.123
R-free0.14360
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)5voj
RMSD bond length0.015
RMSD bond angle1.871
Data scaling softwareHKL-3000 (703x)
Phasing softwarePHASER
Refinement softwarePHENIX (1.12-2829)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]29.4751.208
High resolution limit [Å]1.1791.179
Number of reflections65383
<I/σ(I)>18.5
Completeness [%]99.8
Redundancy8.1
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP293100 mM MES BUFFER PH 6.5, 4% (W/V) AMMONIUM SULFATE, 20-26% PEG 3350

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