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5QQ2

PanDDA analysis group deposition -- Crystal Structure of T. cruzi FPPS in complex with FMOPL000693a

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2017-10-07
DetectorDECTRIS PILATUS 6M-F
Wavelength(s)0.91587
Spacegroup nameP 61 2 2
Unit cell lengths57.826, 57.826, 395.657
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution65.940 - 1.730
R-factor0.2001
Rwork0.198
R-free0.23820
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)1yhk
RMSD bond length0.023
RMSD bond angle1.879
Data reduction softwareXDS
Data scaling softwareAimless (0.5.32)
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0189)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]131.900131.9001.770
High resolution limit [Å]1.7307.7401.730
Rmerge0.1920.0313.355
Rmeas0.1980.0323.461
Rpim0.0460.0090.845
Total number of observations779803949550476
Number of reflections42945
<I/σ(I)>11.439.91.2
Completeness [%]100.0100100
Redundancy18.214.216.5
CC(1/2)0.9990.9990.527
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.529380 mM MES, 4 mM ZnSO4, 12.36% w/v PEG MME 550, 11.57% v/v glycerol

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