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9M3R

Crystal structure of human pyruvate dehydrogenase kinase isoform 1 in complex with ATP competitive inhibitor 29

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSSRF BEAMLINE BL02U1
Synchrotron siteSSRF
BeamlineBL02U1
Temperature [K]100
Detector technologyPIXEL
Collection date2019-11-18
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.9793
Spacegroup nameP 64
Unit cell lengths109.800, 109.800, 84.420
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution47.540 - 2.140
R-factor0.1835
Rwork0.182
R-free0.21490
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.008
RMSD bond angle0.841
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX ((1.19rc4_4035: ???))
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]73.00070.0001.390
High resolution limit [Å]1.3103.9401.310
Rmerge0.1000.0321.777
Rmeas0.1090.0351.860
Number of reflections19962292575851
<I/σ(I)>6.68
Completeness [%]80.3
Redundancy13
CC(1/2)0.9990.9990.023
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP2930.42 M NaK tartrate, 0.1 M Na citrate, pH 5.6

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