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5QFP

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000293a

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 lengths90.324, 90.324, 106.723
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution63.091 - 1.771
R-factor0.2037
Rwork0.203
R-free0.22850
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.031
RMSD bond angle2.414
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwarePHENIX (1.10.1_2155)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]63.09163.0911.880
High resolution limit [Å]1.7705.3001.770
Rmerge0.0460.0221.154
Rmeas0.0510.0251.311
Total number of observations481271
Number of reflections94504354815214
<I/σ(I)>16.2762.461
Completeness [%]99.799.999.8
CC(1/2)0.9990.9990.542
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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