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5QDQ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_XST00000847b

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2016-09-25
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.92819
Spacegroup nameP 31 2 1
Unit cell lengths90.043, 90.043, 106.678
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution45.021 - 1.575
R-factor0.2062
Rwork0.205
R-free0.23010
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.027
RMSD bond angle2.231
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwarePHENIX (1.10.1_2155)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]62.95362.9531.670
High resolution limit [Å]1.5704.7101.570
Rmerge0.0590.0291.190
Rmeas0.0660.0321.329
Total number of observations694603
Number of reflections133861501521583
<I/σ(I)>13.1249.021.02
Completeness [%]99.999.999.6
CC(1/2)0.9990.9990.615
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION7.5277well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol

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