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5VUU

Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRL BEAMLINE BL14-1
Synchrotron siteSSRL
BeamlineBL14-1
Temperature [K]100
Detector technologyCCD
Collection date2015-12-14
DetectorMARMOSAIC 325 mm CCD
Wavelength(s)1.18
Spacegroup nameP 21 21 21
Unit cell lengths51.790, 111.070, 164.550
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution52.619 - 1.960
R-factor0.197
Rwork0.195
R-free0.24400
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)1om4
RMSD bond length0.009
RMSD bond angle1.254
Data reduction softwareiMOSFLM (7.2.1)
Data scaling softwareAimless (0.5.8)
Phasing softwareREFMAC (5.8.0049)
Refinement softwarePHENIX (1.9_1692)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]54.0002.030
High resolution limit [Å]1.9601.960
Rmerge0.1001.160
Rpim0.0570.753
Number of reflections691964429
<I/σ(I)>5.80.8
Completeness [%]100.0100
Redundancy43.1
CC(1/2)0.9970.650
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.827720-24% PEG3350, 0.1 M MES, 0.14-0.20 M ammonium acetate, 10% ethylene glycol, 30 uM SDS, 5 mM GSH

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