Solution structure of peptidoglycan associated lipoprotein from Haemophilus influenza bound to UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 0.8mM PAL + UYP; 15N/13C. 50mM phosphate 50mM NaCL, pH6.7, 90% H2O, 10% D2O | 90% H2O/10% D2O | 50mM phosphate, 50mM NaCl | 6.7 | ambient | 298 | |
| 2 | 3D_13C-separated_NOESY | 0.8mM PAL + UYP; 15N/13C. 50mM phosphate 50mM NaCL, pH6.7, 90% H2O, 10% D2O | 90% H2O/10% D2O | 50mM phosphate, 50mM NaCl | 6.7 | ambient | 298 | |
| 3 | 3D_13C-separated_NOESY | 0.8mM PAL + UYP; 15N/13C. 50mM phosphate 50mM NaCL, pH6.7, 100% D2O | D2O | 50mM phosphate, 50mM NaCl | 6.7 | ambient | 298 | |
| 4 | 2D NOESY | 0.8mM PAL + UYP; 15N/13C. 50mM phosphate 50mM NaCL, pH6.7, 100% D2O | D2O | 50mM phosphate, 50mM NaCl | 6.7 | ambient | 298 | |
| 5 | 3D_13C-separated_NOESY | 0.8mM PAL(unlabeled) + UYP(15N/13C). 50mM phosphate 50mM NaCL, pH6.7, 100% D2O | D2O | 50mM phosphate, 50mM NaCl | 6.7 | ambient | 298 | |
| 6 | 2D TOCSY | 0.8mM PAL + UYP; 15N/13C. 50mM phosphate 50mM NaCL, pH6.7, 100% D2O | D2O | 50mM phosphate, 50mM NaCl | 6.7 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 600 |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CNS | 1.1 | A.T.Brunger,P.D.Adams,G.M.Clore,W.L.Delano,P.Gros,R.W.Grosse-Kunstleve,J.-S.Jiang,J.Kuszewski,M.Nilges,N.S.Pannu,R.J.Read,L.M.Rice,T.Simonson,G.L.Warren |
| 2 | data analysis | Sparky | 2.4 | T.D.Goddard,D.G.Kneller |
| 3 | processing | NMRPipe | 1.0 | F.Delaglio,S.Grzesiek,G.W.Vuister,G.Zhu,J.Pfeifer,A.Bax |
