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3R32

Crystal structure of Arthrobacter sp. strain SU 4-hydroxybenzoyl CoA thioesterase mutant E73A complexed with 4-hydroxyphenacyl CoA

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU RU200
Temperature [K]100
Detector technologyAREA DETECTOR
Collection date2002-04-12
DetectorSIEMENS HI-STAR
Wavelength(s)1.54178
Spacegroup nameP 32 2 1
Unit cell lengths113.300, 113.300, 62.700
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution98.120 - 1.800
R-factor0.18273
Rwork0.181
R-free0.21604
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1q4s
RMSD bond length0.015
RMSD bond angle2.143
Data reduction softwareSAINT
Data scaling softwareSAINT
Phasing softwareAMoRE
Refinement softwareREFMAC (5.5.0066)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]100.0001.850
High resolution limit [Å]1.8001.800
Rmerge0.0650.282
Number of reflections36909
<I/σ(I)>29.53.4
Completeness [%]90.065
Redundancy3.92.2
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP7.529820% PEG3400, 100 mM MOPS, 200 mM LiCl, 1 mM 4-HYDROXYPHENACYL COA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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