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6NTH

Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (S) Stereoisomer of A-232

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 22-ID
Synchrotron siteAPS
Beamline22-ID
Temperature [K]100
Detector technologyCCD
Collection date2016-10-17
DetectorRAYONIX MX300-HS
Wavelength(s)0.9793
Spacegroup nameP 31 2 1
Unit cell lengths105.646, 105.646, 324.221
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution41.324 - 2.421
R-factor0.1498
Rwork0.149
R-free0.17340
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4ey4
RMSD bond length0.004
RMSD bond angle0.672
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER
Refinement softwarePHENIX ((1.13_2998: ???))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]50.0002.460
High resolution limit [Å]2.4202.420
Rmerge0.0770.312
Rpim0.0350.245
Number of reflections808803893
<I/σ(I)>17.53.5
Completeness [%]99.697.1
Redundancy64.7
CC(1/2)0.954
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP729515-21% polyethylene glycol 3350 (PEG) and 0.17- 0.21M potassium nitrate

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