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6N92

Methylmalonyl-CoA decarboxylase in complex with 2-nitronate-propionyl-CoA

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsAPS BEAMLINE 21-ID-G
Synchrotron siteAPS
Beamline21-ID-G
Temperature [K]100
Detector technologyCCD
Collection date2016-08-21
DetectorMARMOSAIC 300 mm CCD
Wavelength(s)0.97856
Spacegroup nameP 21 21 21
Unit cell lengths87.009, 114.319, 194.355
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution29.360 - 1.700
R-factor0.1526
Rwork0.151
R-free0.18410
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1ef8
RMSD bond length0.013
RMSD bond angle2.059
Data reduction softwareHKL-2000
Data scaling softwareHKL-2000
Phasing softwarePHASER (5.8.0230)
Refinement softwareREFMAC (5.8.0230)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]30.0001.730
High resolution limit [Å]1.7001.700
Rmerge0.1130.813
Rmeas0.122
Rpim0.046
Number of reflections213244
<I/σ(I)>5.71.864
Completeness [%]99.7100
Redundancy6.96.7
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP8298150 mM sodium chloride, 100 mM imidazole, 0.4 M Monosodium phosphate/1.6 M Dipotassium phosphate, 2% PEG 400

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