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5QS6

PanDDA analysis group deposition -- Crystal Structure of human Brachyury G177D variant in complex with Z44592329

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2018-12-08
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.91587
Spacegroup nameH 3 2
Unit cell lengths100.094, 100.094, 98.876
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution65.180 - 1.670
R-factor0.2092
Rwork0.207
R-free0.24260
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)6f58
RMSD bond length0.009
RMSD bond angle1.525
Data reduction softwareXDS
Data scaling softwareAimless (0.7.3)
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0238)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]65.20065.2001.710
High resolution limit [Å]1.6707.4701.670
Rmerge0.0800.0491.719
Rmeas0.0850.0521.841
Rpim0.0270.0170.653
Total number of observations206412249912885
Number of reflections22266
<I/σ(I)>12.637.91.1
Completeness [%]100.099.9100
Redundancy9.38.97.8
CC(1/2)0.9990.9980.610
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP72980.1 M SPG pH 7.0, 30 % PEG 1000

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