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6I0C

Human butyrylcholinesterase in complex with the R enantiomer of a chlorotacrine-tryptophan multi-target inhibitor.

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsESRF BEAMLINE ID29
Synchrotron siteESRF
BeamlineID29
Temperature [K]100
Detector technologyPIXEL
Collection date2018-07-13
DetectorDECTRIS PILATUS 6M-F
Wavelength(s)0.976
Spacegroup nameI 4 2 2
Unit cell lengths154.608, 154.608, 128.173
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution98.674 - 2.675
R-factor0.1933
Rwork0.190
R-free0.25150
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1p0i
RMSD bond length0.010
RMSD bond angle1.067
Data scaling softwareAimless
Phasing softwarePHASER
Refinement softwarePHENIX
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]98.6742.771
High resolution limit [Å]2.6752.675
Rmerge0.0830.903
Rmeas0.0880.961
Rpim0.0300.324
Number of reflections222182181
<I/σ(I)>17.58
Completeness [%]99.9100
Redundancy8.28.6
CC(1/2)0.9990.770
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP293MES pH 6.5 Ammonium Sulfate

223532

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