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4OEX

Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

Replaces:  3TSE
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL17U
Synchrotron siteSSRF
BeamlineBL17U
Temperature [K]100
Detector technologyCCD
Collection date2011-05-12
DetectorADSC QUANTUM 315r
Wavelength(s)0.979
Spacegroup nameP 31 2 1
Unit cell lengths74.030, 74.030, 131.950
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution36.269 - 2.140
R-factor0.1926
Rwork0.191
R-free0.23960
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle0.991
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER (2.1.4)
Refinement softwarePHENIX (1.8.2_1309)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]40.0004.7601.690
High resolution limit [Å]1.5903.3801.590
Rmerge0.1090.0790.079
Number of reflections2336938927520
<I/σ(I)>8.9335.880.21
Completeness [%]95.699.183.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.529319-20%(w/v)PEG 3350, 200mM MgSO4, 100mM Tris-HCl, pH 7.5, vapor diffusion, hanging drop, temperature 293K

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