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1P6C

crystal structure of phosphotriesterase triple mutant H254G/H257W/L303T complexed with diisopropylmethylphosphonate

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU RU200
Temperature [K]277
Detector technologyAREA DETECTOR
Collection date2001-08-10
DetectorSIEMENS HI-STAR
Wavelength(s)1.5418
Spacegroup nameC 1 2 1
Unit cell lengths130.400, 91.900, 69.700
Unit cell angles90.00, 90.90, 90.00
Refinement procedure
Resolution30.000 - 2.000
R-factor0.185
Rwork0.181
R-free0.24600
Structure solution methodFOURIER SYNTHESIS
Starting model (for MR)1p6b
RMSD bond length0.012
RMSD bond angle2.200
Data reduction softwareSAINT
Data scaling softwareSAINT
Phasing softwareTNT
Refinement softwareTNT
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]30.0002.090
High resolution limit [Å]2.0002.000
Number of reflections47394
<I/σ(I)>81.5
Completeness [%]85.366.7
Redundancy1.91.4
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1unknown

*

9277PEG8000, CHES, NaCl, diethyl 4-methylbenzylphosphonate, diisopropylmethylphosphonate, pH 9, batch, temperature 277K

217705

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