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8VJE

Human R14A Pin1 covalently bound to inhibitor 158F10

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 lengths69.107, 69.107, 79.030
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution47.710 - 1.700
R-factor0.1999
Rwork0.199
R-free0.22660
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.007
RMSD bond angle1.016
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (1.20.1_4487)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]47.7101.730
High resolution limit [Å]1.7001.700
Rmerge0.0481.026
Number of reflections245511304
<I/σ(I)>30.72.2
Completeness [%]100.0
Redundancy9.7
CC(1/2)1.0000.770
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP277HEPES-NaOH, BisTris, PEG400, TCEP

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