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3JWU

Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with N1-{(3'R,4'S)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL9-2
Synchrotron siteSSRL
BeamlineBL9-2
Temperature [K]100
Detector technologyCCD
Collection date2007-01-21
DetectorMARMOSAIC 325 mm CCD
Wavelength(s)1.000
Spacegroup nameP 21 21 21
Unit cell lengths51.830, 111.850, 164.410
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution38.010 - 1.930
R-factor0.18171
Rwork0.180
R-free0.20507
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)1om4
RMSD bond length0.012
RMSD bond angle1.343
Data reduction softwareHKL-2000
Data scaling softwareSCALEPACK
Phasing softwareCNS
Refinement softwareREFMAC (5.5.0089)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0001.960
High resolution limit [Å]1.9301.930
Rmerge0.0400.648
Number of reflections71872
<I/σ(I)>15.82
Completeness [%]97.596.1
Redundancy4.14
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.8278PEG3350, MES, ammonium acetate, SDS, GSH, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K

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