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5SKD

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH C1=CN(N=C(C1=O)c2ccnn2c3cc(ccc3F)F)c4cc(ccc4)OC(F)(F)F, micromolar IC50=0.047063

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X10SA
Synchrotron siteSLS
BeamlineX10SA
Temperature [K]100
Detector technologyCCD
Collection date2008-10-03
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)1.000000
Spacegroup nameH 3
Unit cell lengths135.640, 135.640, 234.830
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution43.610 - 2.300
R-factor0.1632
Rwork0.163
R-free0.17750
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)inhouse model
RMSD bond length0.012
RMSD bond angle1.635
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0258)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]43.61043.6102.360
High resolution limit [Å]2.30010.2902.300
Rmerge0.0850.0260.877
Rmeas0.1060.0321.092
Total number of observations204436
Number of reflections709867775097
<I/σ(I)>10.1337.371.25
Completeness [%]99.29795.6
Redundancy2.882.8662.747
CC(1/2)0.9960.9970.350
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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