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5PRG

PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 88)

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 lengths55.337, 56.410, 102.013
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution29.120 - 2.680
R-factor0.2159
Rwork0.213
R-free0.27310
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)5amf
RMSD bond length0.013
RMSD bond angle1.444
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]29.12029.1202.750
High resolution limit [Å]2.68011.9702.680
Rmerge0.0890.0260.302
Rmeas0.0990.0280.344
Rpim0.0410.0120.160
Total number of observations566867193104
Number of reflections9215
<I/σ(I)>2756.310.5
Completeness [%]97.493.589.4
Redundancy6.25.65.1
CC(1/2)0.9870.9990.963
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP72930.1M bis-tris pH 7.0 -- 30% PEG3350

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