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5PD3

PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 59)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2013-03-10
DetectorDECTRIS PILATUS 2M
Wavelength(s)0.9200
Spacegroup nameC 2 2 21
Unit cell lengths81.696, 96.763, 57.965
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution28.980 - 1.690
R-factor0.1921
Rwork0.191
R-free0.21810
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)3g0l
RMSD bond length0.028
RMSD bond angle2.215
Data reduction softwareXDS
Data scaling softwareAimless (0.1.29)
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0131)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]28.98028.9801.720
High resolution limit [Å]1.6908.7801.690
Rmerge0.0470.0360.744
Rmeas0.0520.0400.820
Rpim0.0200.0160.338
Total number of observations16888513307638
Number of reflections26068
<I/σ(I)>20.461.72.1
Completeness [%]99.797.696.7
Redundancy6.56.15.6
CC(1/2)0.9990.9970.850
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP727730% PEG600 -- 0.1M MES pH 6.0

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