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5SG6

CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH N4(c1nn(c(n1)CCc3nn2c(cnc(C)c2n3)C)C)CCCC4, micromolar IC50=0.0040613

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X10SA
Synchrotron siteSLS
BeamlineX10SA
Temperature [K]100
Detector technologyPIXEL
Collection date2011-08-15
DetectorPSI PILATUS 6M
Wavelength(s)1.001480
Spacegroup nameH 3
Unit cell lengths135.437, 135.437, 235.568
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution43.720 - 1.960
R-factor0.1798
Rwork0.178
R-free0.21910
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)inhouse model
RMSD bond length0.012
RMSD bond angle1.746
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwareREFMAC (5.8.0258)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]43.72043.7202.010
High resolution limit [Å]1.9608.7701.960
Rmerge0.0590.0171.416
Rmeas0.0660.0191.575
Total number of observations596175
Number of reflections11558612838617
<I/σ(I)>15.9761.951.15
Completeness [%]99.999.199.9
Redundancy5.1585.1595.208
CC(1/2)0.9991.0000.503
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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PDB entries from 2024-11-13

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