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3PLB

Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.1
Synchrotron siteBESSY
Beamline14.1
Temperature [K]100
Detector technologyCCD
DetectorMARMOSAIC 225 mm CCD
Wavelength(s)0.91841
Spacegroup nameP 31 2 1
Unit cell lengths54.727, 54.727, 107.998
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution20.000 - 1.180
R-factor0.1298
Rwork0.129
R-free0.14770
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1v2k
RMSD bond length0.007
RMSD bond angle1.251
Data reduction softwareHKL-2000
Data scaling softwareSCALA
Phasing softwareAMoRE
Refinement softwarePHENIX ((phenix.refine: 1.5_2))
Data quality characteristics
 Overall
Low resolution limit [Å]20.000
High resolution limit [Å]1.180
Rmerge0.047
Number of reflections60207
<I/σ(I)>19.1
Completeness [%]97.2
Redundancy19
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP829320% PEG 8000, 0.1M imidazole, 0.3M ammonium sulphate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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PDB entries from 2024-05-15

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