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6INM

Crystal structure of PDE4D complexed with a novel inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL17U1
Synchrotron siteSSRF
BeamlineBL17U1
Temperature [K]100
Detector technologyCCD
Collection date2015-12-14
DetectorADSC QUANTUM 315
Wavelength(s)0.979
Spacegroup nameP 21 21 21
Unit cell lengths58.122, 80.104, 163.259
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution45.014 - 1.999
R-factor0.1905
Rwork0.189
R-free0.22440
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle0.728
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwarePHENIX (1.12_2829)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]45.01445.0142.240
High resolution limit [Å]1.9999.7502.180
Rmerge0.0660.0150.458
Rmeas0.0770.0170.533
Total number of observations293702
Number of reflections992438365725
<I/σ(I)>17.2767.943.35
Completeness [%]99.997.799.9
Redundancy3.8273.8843.809
CC(1/2)0.9990.9990.854
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP72770.1 M HEPES, 0.2 M MgCl2, 10% Isopropanol, 30% EG, 18% PEG 3350

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