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3ZVA

3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 75

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.1
Synchrotron siteBESSY
Beamline14.1
Temperature [K]100
Detector technologyCCD
Collection date2010-08-06
DetectorMARMOSAIC 225 mm CCD
Spacegroup nameP 31 2 1
Unit cell lengths56.100, 56.100, 170.411
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution56.800 - 2.200
R-factor0.19454
Rwork0.192
R-free0.23566
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3zv8
RMSD bond length0.019
RMSD bond angle1.633
Data reduction softwareiMOSFLM
Data scaling softwareSCALA
Phasing softwareMOLREP
Refinement softwareREFMAC (5.5.0110)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]36.9202.320
High resolution limit [Å]2.2002.200
Rmerge0.0900.460
Number of reflections16608
<I/σ(I)>165.4
Completeness [%]100.0100
Redundancy7.17.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP4.60.07 M SODIUM ACETATE (PH 4.6), 15% PEG 4000, 30% GLYCEROL. SITTING DROP.

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