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6OP9

HER3 pseudokinase domain bound to bosutinib

Replaces:  4OTW
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 8.3.1
Synchrotron siteALS
Beamline8.3.1
Temperature [K]100
Detector technologyCCD
Collection date2012-09-06
DetectorADSC QUANTUM 315r
Wavelength(s)1.11587
Spacegroup nameP 31 2 1
Unit cell lengths116.385, 116.385, 58.194
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution41.149 - 2.501
R-factor0.1733
Rwork0.170
R-free0.23020
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.008
RMSD bond angle0.929
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (1.14_3260)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]41.1502.591
High resolution limit [Å]2.5012.501
Rmerge0.1410.596
Rmeas0.1470.654
Rpim0.0390.259
Number of reflections156791305
<I/σ(I)>15.52.7
Completeness [%]98.183.1
Redundancy13.45.6
CC(1/2)0.9960.810
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.729810% PEG 20000, 0.1M MES, pH 6.7

246031

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