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5S95

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 date2020-08-11
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.9126
Spacegroup nameC 1 2 1
Unit cell lengths81.650, 26.930, 55.637
Unit cell angles90.00, 100.18, 90.00
Refinement procedure
Resolution54.760 - 1.210
R-factor0.1845
Rwork0.183
R-free0.20820
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)5rji
RMSD bond length0.011
RMSD bond angle1.704
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]54.75054.7501.230
High resolution limit [Å]1.2106.6301.210
Rmerge0.0480.0311.222
Rmeas0.0590.0371.690
Rpim0.0330.0211.164
Total number of observations891257791251
Number of reflections33987
<I/σ(I)>8.430.30.5
Completeness [%]92.799.856.2
Redundancy2.631.3
CC(1/2)0.9980.9970.267
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.627720% PEG 8000, 0.04M POTASSIUM PHOSPHATE

219869

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