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9NNJ

Crystal structure of CYP46A1 with 3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)phenyl]-N-(propan-2-yl)benzene-1-sulfonamide (compound 2)

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 5.0.3
Synchrotron siteALS
Beamline5.0.3
Temperature [K]100
Detector technologyCCD
Collection date2011-02-24
DetectorADSC QUANTUM 315r
Wavelength(s)0.976
Spacegroup nameP 21 21 21
Unit cell lengths58.104, 63.626, 123.138
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution35.200 - 2.290
R-factor0.19534
Rwork0.193
R-free0.23195
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.004
RMSD bond angle1.162
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0419)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]50.00050.0002.340
High resolution limit [Å]2.2906.2402.300
Rmerge0.1650.0600.592
Number of reflections208061146910
<I/σ(I)>5
Completeness [%]98.296.987.7
Redundancy4.74.83.1
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP29318.5% PEG3350, 0.4 M calcium chloride

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