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2QVY

4-Chlorobenzoyl-CoA Ligase/Synthetase, I303G mutation, bound to 3,4-Dichlorobenzoate

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeSYNCHROTRON
Source detailsCHESS BEAMLINE F2
Synchrotron siteCHESS
BeamlineF2
Temperature [K]113
Detector technologyCCD
Collection date2005-07-31
DetectorADSC QUANTUM 210
Wavelength(s)0.97930
Spacegroup nameP 32 2 1
Unit cell lengths127.813, 127.813, 71.421
Unit cell angles90.00, 90.00, 120.00
Refinement procedure
Resolution30.000 - 2.760
R-factor0.19455
Rwork0.191
R-free0.25651
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)1t5d
RMSD bond length0.016
RMSD bond angle1.692
Data scaling softwareSCALEPACK
Phasing softwareMOLREP
Refinement softwareREFMAC (5.2.0005)
Data quality characteristics
 OverallOuter shell
Low resolution limit [Å]30.0002.830
High resolution limit [Å]2.7602.760
Rmerge0.0880.525
Number of reflections17323
<I/σ(I)>11.51.8
Completeness [%]99.5
Redundancy5.2
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, HANGING DROP6.727714-22% pentaerythritol propoxylate 426, 50 mM BTP, 1 mM ATP, 1 mM 3,4-DCB, pH 6.5-6.75, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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