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8VJG

Human R14A Pin1 covalently bound to inhibitor 164A10

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsALS BEAMLINE 5.0.3
Synchrotron siteALS
Beamline5.0.3
Temperature [K]100
Detector technologyPIXEL
Collection date2023-11-03
DetectorDECTRIS PILATUS3 S 2M
Wavelength(s)0.9765
Spacegroup nameP 31 2 1
Unit cell lengths68.827, 68.827, 79.251
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution47.640 - 1.580
R-factor0.2041
Rwork0.203
R-free0.22900
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle1.006
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (1.20.1_4487)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]47.6401.610
High resolution limit [Å]1.5801.580
Rmerge0.0320.819
Rpim0.0110.294
Number of reflections301911478
<I/σ(I)>36.8
Completeness [%]99.9
Redundancy9.6
CC(1/2)1.0000.795
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.4277HEPES-NaOH, Ammonium sulfate, PEG400, DTT

246031

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