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5VUI

Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-Fluorophenyl)amino)methyl)quinolin-2-amine Dihydrochloride

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 8.2.1
Synchrotron siteALS
Beamline8.2.1
Temperature [K]100
Detector technologyCCD
Collection date2014-11-09
DetectorADSC QUANTUM 315r
Wavelength(s)1.00
Spacegroup nameP 21 21 21
Unit cell lengths51.810, 111.071, 164.750
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution49.424 - 2.060
R-factor0.2096
Rwork0.207
R-free0.25240
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)1om4
RMSD bond length0.009
RMSD bond angle1.176
Data reduction softwareiMOSFLM (7.1.0)
Data scaling softwareAimless (0.5.8)
Phasing softwareREFMAC (5.8.0049)
Refinement softwarePHENIX (1.8.2_1309)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]60.0002.150
High resolution limit [Å]2.0602.060
Rmerge0.1812.799
Rpim0.1312.064
Number of reflections585344451
<I/σ(I)>5.10.6
Completeness [%]98.297.4
Redundancy55.1
CC(1/2)0.9910.206
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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