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5SE1

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c1(nn(cc1NC(c2nc(ccc2Nc3cncnc3)C4CC4)=O)C)C(=O)N(C)C, micromolar IC50=0.031527

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X10SA
Synchrotron siteSLS
BeamlineX10SA
Temperature [K]100
Detector technologyCCD
Collection date2009-03-02
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)0.999900
Spacegroup nameI 2 3
Unit cell lengths140.505, 140.505, 140.505
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution44.430 - 2.300
R-factor0.1868
Rwork0.184
R-free0.22920
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)inhouse model
RMSD bond length0.007
RMSD bond angle1.444
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0258)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]44.43044.4302.360
High resolution limit [Å]2.30010.2802.300
Rmerge0.0750.0151.156
Rmeas0.0830.0171.311
Total number of observations109775
Number of reflections205582581427
<I/σ(I)>15.6661.981.21
Completeness [%]99.59795.5
Redundancy5.344.9464.339
CC(1/2)0.9991.0000.490
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.52955-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2

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