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5S97

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2020-08-10
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.9126
Spacegroup nameC 1 2 1
Unit cell lengths81.425, 27.154, 55.903
Unit cell angles90.00, 100.37, 90.00
Refinement procedure
Resolution54.990 - 1.150
R-factor0.1787
Rwork0.177
R-free0.20590
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)5rji
RMSD bond length0.010
RMSD bond angle1.657
Data reduction softwareXDS
Data scaling softwareAimless (0.7.4)
Phasing softwareREFMAC
Refinement softwareREFMAC (5.8.0267)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]54.99054.9901.170
High resolution limit [Å]1.1506.3001.150
Rmerge0.0650.0670.512
Rmeas0.0790.0820.724
Rpim0.0440.0460.512
Total number of observations92996874630
Number of reflections37258
<I/σ(I)>7.117.10.6
Completeness [%]86.399.829.3
Redundancy2.52.91
CC(1/2)0.9940.9900.717
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.627720% PEG 8000, 0.04M POTASSIUM PHOSPHATE

219869

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