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9F3Y

CutC choline lyase in complex with difluorocholine

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 lengths88.366, 117.573, 212.531
Unit cell angles77.65, 85.34, 70.01
Refinement procedure
Resolution44.570 - 2.900
R-factor0.2236
Rwork0.220
R-free0.29470
Structure solution methodMOLECULAR REPLACEMENT
RMSD bond length0.010
RMSD bond angle1.255
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwareMOLREP
Refinement softwarePHENIX (1.17.1_3660)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]48.7302.950
High resolution limit [Å]2.9002.900
Rmerge0.1600.840
Rmeas0.2271.188
Rpim0.1600.840
Number of reflections1670168505
<I/σ(I)>61.2
Completeness [%]95.997.9
Redundancy3.63.7
CC(1/2)0.9850.591
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.529361 mM K/Na tartrate, 18% PEG3350, 12.5 mM EDTA, 100 mM Bis-Tris (pH 7.5)

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