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5QRR

PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z31720228

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2018-07-21
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.91587
Spacegroup nameP 41 2 2
Unit cell lengths59.924, 59.924, 109.985
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution59.920 - 1.690
R-factor0.2254
Rwork0.223
R-free0.27210
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)6f58
RMSD bond length0.010
RMSD bond angle1.620
Data reduction softwareXDS
Data scaling softwareAimless (0.7.1)
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0238)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]109.990109.9901.730
High resolution limit [Å]1.6907.5601.690
Rmerge0.1520.0822.811
Rmeas0.1590.0872.936
Rpim0.0450.0270.836
Total number of observations291636352820285
Number of reflections23241
<I/σ(I)>8.721.51.2
Completeness [%]100.099.9100
Redundancy12.510.512.1
CC(1/2)0.9930.9820.782
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP4.52980.1 M CdCl, 0.1 M Acetate pH 4.5, 32% PEG 400

229183

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