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5PCO

PanDDA analysis group deposition -- Crystal Structure of BAZ2B after initial refinement with no ligand modelled (structure 45)

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 lengths82.139, 96.620, 57.833
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution28.920 - 1.770
R-factor0.1795
Rwork0.178
R-free0.20470
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)3g0l
RMSD bond length0.026
RMSD bond angle2.092
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]28.92028.9201.810
High resolution limit [Å]1.7709.0401.770
Rmerge0.0560.0231.181
Rmeas0.0610.0251.319
Rpim0.0240.0100.570
Total number of observations14399412474433
Number of reflections22297
<I/σ(I)>18.962.51.3
Completeness [%]98.197.476.2
Redundancy6.56.14.5
CC(1/2)0.9990.9990.629
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP727730% PEG600 -- 0.1M MES pH 6.0

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