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4Y6G

Crystal structure of Tryptophan Synthase from Salmonella typhimurium in complex with N-(4'-trifluoromethoxybenzoyl)-2-amino-1-ethylphosphate (F6F) inhibitor in the alpha-site and beta-site.

Experimental procedure
Experimental methodSINGLE WAVELENGTH
Source typeROTATING ANODE
Source detailsRIGAKU MICROMAX-007 HF
Temperature [K]100
Detector technologyIMAGE PLATE
Collection date2013-03-05
DetectorRIGAKU RAXIS IV++
Wavelength(s)1.5418
Spacegroup nameC 1 2 1
Unit cell lengths184.170, 59.840, 67.300
Unit cell angles90.00, 94.91, 90.00
Refinement procedure
Resolution21.690 - 1.650
R-factor0.1592
Rwork0.158
R-free0.17910
Structure solution methodMOLECULAR REPLACEMENT
Starting model (for MR)4wx2
RMSD bond length0.012
RMSD bond angle1.499
Data reduction softwareMOSFLM
Data scaling softwareSCALA (3.3.22)
Phasing softwareMOLREP (11.2.08)
Refinement softwareREFMAC (5.8.0103)
Data quality characteristics
 OverallInner shellOuter shell
Low resolution limit [Å]91.74721.6891.740
High resolution limit [Å]1.6505.2201.650
Rmerge0.0210.458
Rmeas0.056
Rpim0.0300.0140.310
Total number of observations276270914337626
Number of reflections87302
<I/σ(I)>11.927.52.3
Completeness [%]99.498.398
Redundancy3.23.23
Crystallization Conditions
crystal IDmethodpHtemperaturedetails
1VAPOR DIFFUSION, SITTING DROP7.829350 mM Bicine-NaOH, 10% PEG 8,000, 2 mM spermine, pH 7.8, 100mM NaCl

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