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5PCU

PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 51)

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 lengths81.855, 96.473, 57.688
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution28.840 - 1.750
R-factor0.1838
Rwork0.182
R-free0.20970
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)3g0l
RMSD bond length0.023
RMSD bond angle1.990
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]28.84028.8401.780
High resolution limit [Å]1.7509.1001.750
Rmerge0.0520.0230.893
Rmeas0.0570.0250.973
Rpim0.0220.0100.382
Total number of observations15128312006940
Number of reflections23232
<I/σ(I)>19.360.32.1
Completeness [%]99.597.392.3
Redundancy6.56.16
CC(1/2)0.9991.0000.854
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP727730% PEG600 -- 0.1M MES pH 6.0

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