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8PI3

Cathepsin S Y132D mutant in complex with NNPI-C10 inhibitor

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsSLS BEAMLINE X06DA
Synchrotron siteSLS
BeamlineX06DA
Temperature [K]100
Detector technologyPIXEL
Collection date2021-01-28
DetectorDECTRIS EIGER X 16M
Wavelength(s)0.999859
Spacegroup nameP 42 21 2
Unit cell lengths87.706, 87.706, 69.436
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution43.850 - 1.730
R-factor0.1776
Rwork0.176
R-free0.20590
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.012
RMSD bond angle1.175
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX (dev_5246)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]43.8501.820
High resolution limit [Å]1.7301.730
Rmeas0.1202.710
Number of reflections541658701
<I/σ(I)>13.10.74
Completeness [%]99.999.3
Redundancy8.498.1
CC(1/2)0.9900.324
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP2770.2M ammonium sulfate, 0.01M Cadmium chloride hemi(pentahydrate), 0.1M Pipes pH 7, 15% PEG Smear Broad, 10% Ethylene glycol

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