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5PRA

PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 83)

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2014-08-28
DetectorDECTRIS PILATUS 2M
Wavelength(s)0.9200
Spacegroup nameP 21 21 21
Unit cell lengths55.106, 56.341, 101.810
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution29.070 - 1.870
R-factor0.1807
Rwork0.179
R-free0.21520
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)5amf
RMSD bond length0.019
RMSD bond angle1.761
Data reduction softwareXDS
Data scaling softwareAimless (0.3.6)
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0131)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]29.07029.0701.920
High resolution limit [Å]1.8708.3501.870
Rmerge0.0760.0200.919
Rmeas0.0820.0220.997
Rpim0.0320.0090.380
Total number of observations176446213412197
Number of reflections26893
<I/σ(I)>18.770.82.3
Completeness [%]99.597.894.5
Redundancy6.65.96.6
CC(1/2)0.9991.0000.802
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP72930.1M bis-tris pH 7.0 -- 30% PEG3350

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