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5QIE

PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of HAO1 in complex with Z2856434894

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2018-01-28
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.91587
Spacegroup nameI 4
Unit cell lengths97.677, 97.677, 80.414
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution69.070 - 1.340
R-factor0.1663
Rwork0.165
R-free0.19270
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)2nzl
RMSD bond length0.018
RMSD bond angle1.875
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]26.20026.2001.370
High resolution limit [Å]1.3405.9901.340
Rmerge0.0500.0270.638
Rmeas0.0550.0290.791
Rpim0.0220.0110.455
Total number of observations434343650710274
Number of reflections80351
<I/σ(I)>19.463.91.5
Completeness [%]94.89961.8
Redundancy5.46.62.7
CC(1/2)0.9990.9990.802
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.752930.1M MIB pH 5.75 - 7.0, 27.5-35% PEG1000

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