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3EJ7

Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 22-ID
Synchrotron siteAPS
Beamline22-ID
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2007-03-20
DetectorMAR scanner 300 mm plate
Wavelength(s)1.00
Spacegroup nameP 21 21 21
Unit cell lengths60.249, 83.625, 124.063
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution69.300 - 1.900
R-factor0.20539
Rwork0.202
R-free0.26861
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)3ej3
RMSD bond length0.015
RMSD bond angle1.456
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwareREFMAC (5.2.0019)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]69.3001.970
High resolution limit [Å]1.9001.900
Number of reflections49874
Completeness [%]98.995.2
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.529825% PEG 3350, 0.1 M Bis Tris pH 6.5, 0.1 M Lithium Sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K

222036

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