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3IVZ

Crystal structure of hyperthermophilic nitrilase

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID23-1
Synchrotron siteESRF
BeamlineID23-1
Temperature [K]100
Detector technologyCCD
Collection date2006-03-01
DetectorADSC QUANTUM 315r
Wavelength(s)1.0723
Spacegroup nameP 41
Unit cell lengths59.174, 59.174, 127.220
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution25.910 - 1.570
R-factor0.13235
Rwork0.131
R-free0.17591
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1j31.pdb
RMSD bond length0.015
RMSD bond angle1.533
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwarePHASER
Refinement softwareREFMAC (5.5.0092)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.590
High resolution limit [Å]1.5701.570
Rmerge0.0680.193
Number of reflections51424
<I/σ(I)>11.81.7
Completeness [%]83.616
Redundancy5.51.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.529335% PEG 550MME, 0.2M MgCl2, 0.2M TrisHCl pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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