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9F3X

CutC choline lyase in complex with cyclopropylcholine

This is a non-PDB format compatible entry.
Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.1
Synchrotron siteBESSY
Beamline14.1
Temperature [K]90
Detector technologyPIXEL
Collection date2021-12-17
DetectorDECTRIS PILATUS3 S 6M
Wavelength(s)0.9184
Spacegroup nameP 1
Unit cell lengths89.271, 119.656, 214.696
Unit cell angles77.86, 85.18, 69.32
Refinement procedure
Resolution44.640 - 2.700
R-factor0.2211
Rwork0.218
R-free0.27250
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.010
RMSD bond angle1.251
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwareMOLREP
Refinement softwarePHENIX (1.17.1_3660)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]49.4102.750
High resolution limit [Å]2.7002.700
Rmerge0.1841.211
Rmeas0.2601.712
Rpim0.1841.211
Number of reflections21354710553
<I/σ(I)>5.81.3
Completeness [%]95.796
Redundancy3.6
CC(1/2)0.9770.361
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.529380 mM K/Na tartrate, 18% PEG3350, 10 mM EDTA, 100 mM Bis-Tris (pH 7.5)

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