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3OE1

Pyruvate decarboxylase variant Glu473Asp from Z. mobilis in complex with reaction intermediate 2-lactyl-ThDP

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsBESSY BEAMLINE 14.1
Synchrotron siteBESSY
Beamline14.1
Temperature [K]100
Detector technologyCCD
Collection date2008-08-22
DetectorMAR CCD 165 mm
Wavelength(s)0.9841
Spacegroup nameP 1 21 1
Unit cell lengths67.493, 165.356, 95.869
Unit cell angles90.00, 108.93, 90.00
Refinement procedure
Resolution19.584 - 1.985
R-factor0.1968
Rwork0.194
R-free0.24560
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1zpd
RMSD bond length0.004
RMSD bond angle0.924
Data reduction softwareXDS
Data scaling softwareXSCALE
Phasing softwarePHASER
Refinement softwarePHENIX (1.6.1_357)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]20.0002.100
High resolution limit [Å]1.98030.0001.980
Rmerge0.0490.179
Number of reflections12852718529
<I/σ(I)>16.575.8
Completeness [%]93.283.3
Redundancy3.3
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP629310-12% PEG 1500 ,50 mM MES, 5 mM citrate, 0.5 mM thiamine diphosphate, 3 mM magnesium sulfate, 2.5 mg/mL protein , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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