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5PS4

PanDDA analysis group deposition -- Crystal Structure of BRD1 after initial refinement with no ligand modelled (structure 111)

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 lengths55.429, 56.621, 101.959
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution29.140 - 1.700
R-factor0.1915
Rwork0.190
R-free0.22270
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)5amf
RMSD bond length0.022
RMSD bond angle1.894
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]29.14029.1401.740
High resolution limit [Å]1.7007.5901.700
Rmerge0.0590.0220.865
Rmeas0.0640.0240.936
Rpim0.0250.0100.353
Total number of observations239109287517081
Number of reflections36051
<I/σ(I)>20.369.12.5
Completeness [%]99.598.496.5
Redundancy6.666.7
CC(1/2)0.9991.0000.808
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP72930.1M bis-tris pH 7.0 -- 30% PEG3350

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