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3UZJ

Designed protein KE59 R13 3/11H with benzotriazole

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID23-2
Synchrotron siteESRF
BeamlineID23-2
Temperature [K]100
Detector technologyCCD
Collection date2010-02-04
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)0.8726
Spacegroup nameP 21 21 2
Unit cell lengths95.922, 123.762, 45.642
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution42.823 - 1.690
R-factor0.19807
Rwork0.196
R-free0.23588
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3uyc
RMSD bond length0.027
RMSD bond angle2.151
Data reduction softwareHKL-2000
Data scaling softwareSCALEPACK
Phasing softwarePHASER
Refinement softwareREFMAC (5.5.0102)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]42.8231.680
High resolution limit [Å]1.6501.650
Rmerge0.0800.505
Number of reflections64919
<I/σ(I)>14.81.6
Completeness [%]97.986.4
Redundancy3.22.5
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.52770.2 M potassium cyanide, 0.1 M Bis-Tris propane, pH 7.5, 20% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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