Phosphoenolpyruvate-proteinphosphotransferase / Phosphotransferase system / enzyme I
Mass: 63635.645 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Strain: K12 / Gene: ptsI, b2416, JW2409 / Production host: Escherichia coli (E. coli) References: UniProt: P08839, phosphoenolpyruvate-protein phosphotransferase
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Experimental details
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Experiment
Experiment
Method
Details
SOLUTION NMR
Ensemble Solution structure of the phosphoenolpyruvate-Enzyme I complex from the bacterial hosphotransferase system as determined by NMR residual dipolar couplings and solution X-ray scattering
SOLUTION SCATTERING
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
ARTSY
1
2
1
2D 1H-15N HSQC
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Sample preparation
Details
Contents: 0.4 mM [U-13C; U-15N; U-2H] EIA, 20 mM TRIS, 1 mM EDTA, 100 mM sodium chloride, 2 mM DTT, 90% H2O/10% D2O Solvent system: 90% H2O/10% D2O
Type: Bruker Avance / Manufacturer: Bruker / Model: AVANCE / Field strength: 800 MHz
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Processing
NMR software
Name
Developer
Classification
Sparky
Goddard
chemicalshiftassignment
Xplor-NIH
Schwieters, Kuszewski, TjandraandClore
refinement
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
processing
TopSpin
BrukerBiospin
collection
Refinement
Method: simulated annealing / Software ordinal: 2 Details: The deposited structures represent two-membered ensembles with varying weights which must be considered together to properly reproduce the RDC and SAXS data. The first members of 10 ...Details: The deposited structures represent two-membered ensembles with varying weights which must be considered together to properly reproduce the RDC and SAXS data. The first members of 10 ensembles are reported in models 1-10 which were allowed rigid-body motion of subunits, arbitrary motion of linker regions and torsion degrees of freedom for sidechains. The second member of each ensemble is represented in model 11, which was fixed in the calculations. The ten pairs of weights for the ten ensemble members are Ensemble 1: MODEL 1, weight: 0.503 MODEL 11, weight: 0.497 Ensemble 2: MODEL 2, weight: 0.518 MODEL 11, weight: 0.482 Ensemble 3: MODEL 3, weight: 0.526 MODEL 11, weight: 0.474 Ensemble 4: MODEL 4, weight: 0.520 MODEL 11, weight: 0.480 Ensemble 5: MODEL 5, weight: 0.508 MODEL 11, weight: 0.492 Ensemble 6: MODEL 6, weight: 0.531 MODEL 11, weight: 0.469 Ensemble 7: MODEL 7, weight: 0.498 MODEL 11, weight: 0.501 Ensemble 8: MODEL 8, weight: 0.524 MODEL 11, weight: 0.476 Ensemble 9: MODEL 9, weight: 0.514 MODEL 11, weight: 0.486 Ensemble 10: MODEL 10, weight: 0.526 MODEL 11, weight: 0.474
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 200 / Conformers submitted total number: 11 / Maximum torsion angle constraint violation: 19.4 °
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