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4WSQ

Crystal Structure of Adaptor Protein 2 Associated Kinase (AAK1) in complex with small molecule inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2014-02-09
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.92
Spacegroup nameP 21 21 21
Unit cell lengths68.660, 71.320, 183.640
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution56.325 - 1.950
R-factor0.1821
Rwork0.181
R-free0.20770
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)2buj
RMSD bond length0.013
RMSD bond angle1.273
Data reduction softwareMOSFLM
Data scaling softwareAimless (0.2.17)
Phasing softwarePHASER
Refinement softwarePHENIX
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]56.33056.3302.000
High resolution limit [Å]1.9509.1501.950
Rmerge0.0980.0381.094
Rpim0.0500.0210.535
Total number of observations310951307520933
Number of reflections66564
<I/σ(I)>8.3202.1
Completeness [%]99.998.8100
Redundancy4.74.24.8
CC(1/2)0.9970.9970.794
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.52930.005M zinc acetate, 20% PEG3350

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