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4JSH

Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-methyl-6-((3-(piperidin-4-ylmethoxy)phenoxy)methyl)pyridin-2-amine

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL9-2
Synchrotron siteSSRL
BeamlineBL9-2
Temperature [K]100
Detector technologyCCD
Collection date2012-07-08
DetectorMARMOSAIC 325 mm CCD
Wavelength(s)0.979
Spacegroup nameP 21 21 21
Unit cell lengths51.729, 111.565, 164.331
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution40.780 - 2.350
R-factor0.19567
Rwork0.193
R-free0.25293
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)1om4
RMSD bond length0.011
RMSD bond angle1.516
Data reduction softwareHKL-2000
Data scaling softwareSCALEPACK
Phasing softwareREFMAC
Refinement softwareREFMAC
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0002.390
High resolution limit [Å]2.3502.350
Rmerge0.0760.775
Number of reflections40870
<I/σ(I)>18.91.8
Completeness [%]99.099.9
Redundancy3.73.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.827720-24% PEG3350, 0.1 M MES, 100 mM ammonium acetate, 10% ethylene glycol, 5 mM GSH, 30 uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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