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4D3I

Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6,6'-((5-(aminomethyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4- methylpyridin-2-amine)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL7-1
Synchrotron siteSSRL
BeamlineBL7-1
Temperature [K]100
Detector technologyCCD
Collection date2013-09-19
DetectorADSC QUANTUM 315r
Spacegroup nameP 21 21 2
Unit cell lengths80.510, 94.940, 63.490
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution44.138 - 2.090
R-factor0.17
Rwork0.167
R-free0.21990
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4lwa
RMSD bond length0.008
RMSD bond angle1.238
Data reduction softwareMOSFLM
Data scaling softwareAimless
Refinement softwarePHENIX ((PHENIX.REFINE))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]44.1402.150
High resolution limit [Å]2.0902.090
Rmerge0.1300.880
Number of reflections29389
<I/σ(I)>5.21.1
Completeness [%]99.799.8
Redundancy4.24.2
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.629860 MM BIS-TRIS METHANE, 40 MM CITRIC ACID, 20% PEG3350, 1.9% 1-PROPANOL, PH 7.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K

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