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5RKK

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z275181224

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsDIAMOND BEAMLINE I04-1
Synchrotron siteDiamond
BeamlineI04-1
Temperature [K]100
Detector technologyPIXEL
Collection date2019-07-28
DetectorDECTRIS PILATUS 6M
Wavelength(s)0.97622
Spacegroup nameC 1 2 1
Unit cell lengths81.760, 27.050, 55.480
Unit cell angles90.00, 99.73, 90.00
Refinement procedure
Resolution40.290 - 1.430
R-factor0.1935
Rwork0.192
R-free0.22840
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)3mb3
RMSD bond length0.008
RMSD bond angle0.810
Data reduction softwareXDS
Data scaling softwareAimless (0.7.4)
Phasing softwareREFMAC
Refinement softwareBUSTER (2.10.3 (29-NOV-2019))
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]40.29040.2901.470
High resolution limit [Å]1.4306.4001.430
Rmerge0.0570.0380.893
Rmeas0.0700.0471.142
Rpim0.0390.0260.702
Total number of observations675047843701
Number of reflections22184
<I/σ(I)>1026.71
Completeness [%]98.895.397.2
Redundancy32.92.3
CC(1/2)0.9970.9950.583
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP5.627720% PEG 8000, 0.04M potassium phosphate

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