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6C2C

The molecular basis for the functional evolution of an organophosphate hydrolysing enzyme

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSEALED TUBE
Source detailsXenocs GeniX 3D Cu HF
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2015-12-03
DetectorMAR scanner 345 mm plate
Wavelength(s)1.5418
Spacegroup nameP 21 21 21
Unit cell lengths57.600, 88.150, 119.800
Unit cell angles90.00, 90.00, 90.00
Refinement procedure
Resolution26.380 - 1.597
R-factor0.1746
Rwork0.173
R-free0.20410
RMSD bond length0.017
RMSD bond angle1.448
Data reduction softwareXDS
Data scaling softwareAimless
Phasing softwareMOLREP
Refinement softwarePHENIX ((1.12_2829: ???))
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]26.3801.654
High resolution limit [Å]1.5971.597
Rmerge0.0250.126
Rmeas0.0350.177
Number of reflections785797219
<I/σ(I)>15.325.23
Completeness [%]96.389.98
Redundancy1.91.9
CC(1/2)0.9990.949
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.52910.2 M Magnesium acetate terahydrate, 20% PEG 3350, 10 mM Tris/HCl at pH 7.5, 50 mM NaCl and 0.1 mM ZnCl2

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