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5PC8

PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 29)

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 lengths82.853, 96.973, 58.015
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution29.010 - 1.850
R-factor0.1763
Rwork0.175
R-free0.20190
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)3g0l
RMSD bond length0.023
RMSD bond angle1.939
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]29.01029.0101.890
High resolution limit [Å]1.8509.0501.850
Rmerge0.0730.0300.798
Rmeas0.0800.0330.885
Rpim0.0310.0130.375
Total number of observations12933712475120
Number of reflections20193
<I/σ(I)>13.236.61.7
Completeness [%]98.897.482.3
Redundancy6.46.14.9
CC(1/2)0.9980.9980.812
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP727730% PEG600 -- 0.1M MES pH 6.0

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