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4UH3

Structure of rat neuronal nitric oxide synthase heme domain in complex with N1-(3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5- fluorophenyl)-N1,N2-dimethylethane-1,2-diamine

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL7-1
Synchrotron siteSSRL
BeamlineBL7-1
Temperature [K]100
Detector technologyCCD
Collection date2014-01-10
DetectorADSC QUANTUM 315r
Spacegroup nameP 21 21 21
Unit cell lengths51.724, 110.635, 164.571
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution91.980 - 2.030
R-factor0.18706
Rwork0.185
R-free0.23427
Structure solution methodOTHER
Starting model (for MR)NONE
RMSD bond length0.017
RMSD bond angle1.847
Data reduction softwareHKL-2000
Data scaling softwareSCALEPACK
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0049)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0002.070
High resolution limit [Å]2.0302.030
Rmerge0.0800.980
Number of reflections62031
<I/σ(I)>24.11.6
Completeness [%]99.699.6
Redundancy4.84.2
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
15.820-22% PEG3350 0.1M MES, PH5.8 140-200 MM AMMONIUM ACETATE 10% ETHYLENE GLYCOL 5 MM GSH 30UM SDS

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