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4DXJ

Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-propylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsNSLS BEAMLINE X6A
Synchrotron siteNSLS
BeamlineX6A
Temperature [K]100
Detector technologyCCD
Collection date2011-12-06
DetectorADSC QUANTUM 210
Wavelength(s)0.979
Spacegroup nameP 61 2 2
Unit cell lengths103.220, 103.220, 386.658
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution38.722 - 2.350
R-factor0.2228
Rwork0.220
R-free0.28530
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)1yhm
RMSD bond length0.009
RMSD bond angle1.208
Data reduction softwareDENZO
Data scaling softwareSCALEPACK
Phasing softwareREFMAC
Refinement softwareREFMAC
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]89.39140.0002.390
High resolution limit [Å]2.3506.3702.350
Rmerge0.0900.0430.520
Number of reflections49874
<I/σ(I)>9.5
Completeness [%]96.096.393.7
Redundancy9.17.86.8
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP529112.5 mg/mL protein in 250 uM inhibitor, 250 uM IPP, 1 mM magnesium chloride, mother liquor: 100 mM sodium acetate, pH 4.6-5.2, 200 mM ammonium sulfate, 2-10% PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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