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5PS3

PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 110)

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 lengths56.028, 56.637, 102.071
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution29.170 - 1.930
R-factor0.2075
Rwork0.206
R-free0.23270
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)5amf
RMSD bond length0.019
RMSD bond angle1.733
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]29.17029.1701.980
High resolution limit [Å]1.9308.6201.930
Rmerge0.0960.0243.597
Rmeas0.1050.0263.911
Rpim0.0410.0101.516
Total number of observations162304202511624
Number of reflections25032
<I/σ(I)>16.257.71
Completeness [%]99.497.798.6
Redundancy6.566.5
CC(1/2)0.9980.9990.854
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP72930.1M bis-tris pH 7.0 -- 30% PEG3350

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