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2JIQ

A New Catalytic Mechanism of Periplasmic Nitrate Reductase from Desulfovibrio desulfuricans ATCC 27774 from Crystallographic and EPR Data and based on detailed analysis of the sixth ligand

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID14-1
Synchrotron siteESRF
BeamlineID14-1
Temperature [K]100
Detector technologyCCD
Collection date2004-07-10
DetectorADSC CCD
Spacegroup nameP 31 2 1
Unit cell lengths105.212, 105.212, 130.685
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution91.290 - 2.440
R-factor0.159
Rwork0.155
R-free0.24800
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2nap
RMSD bond length0.014
RMSD bond angle1.604
Phasing softwareMOLREP
Refinement softwareREFMAC (5.2.0019)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]53.0002.560
High resolution limit [Å]2.4302.430
Rmerge0.2701.140
Number of reflections31747
<I/σ(I)>6.31
Completeness [%]99.093.6
Redundancy4.83.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
16COCRYSTALLISATION WITH 200MM OF NO3 (NITRATE) IN 200MM OF DDNAPA (IE PROTEIN) WHICH HAD BEEN REDUCED BY DITHIONITE IN ANAEROBIC CONDITIONS AND THEN AIR REOXIDISED BEFORE SETTTING UP FOR CRYSTALLISATIONS STRAIGHT AFTER THAWING FROM 193K. SAMPLE WAS DIALYSED AND CONCENTRATED BEFORE CRYSTALLISING IN 0.1M MES PH 6.0, 7.5% PEG 8000. CRYSTAL WAS SOAKED WITH 10MM NANO3 CONTAINING CRYOBUFFER.

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