2M0H
SP-B C-terminal (residues 59-80) peptide in methanol
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H TOCSY | 1.2 mM protein, 20 mM TCEP | methanol | 20 | 4.0 | ambient | ||
| 2 | 2D 1H-1H NOESY | 1.2 mM protein, 20 mM TCEP | methanol | 20 | 4.0 | ambient | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | INITIAL STRUCTURE CALCULATION WAS CARRIED OUT USING DEFAULT SCRIPT ANNEAL_NORDC.PY AND TEMPERATURE SCHEDULE 3500-TO-25 IN STEPS OF 12.5. REFINEMENT WAS PERFORMED FOR 3000 STRUCTURES USING DEFAULT SCRIPT REFINE_NORDC.PY WITH TEMPERATURE SCHEDULES 1500-TO-25 IN STEPS OF 3.25 AND 500-TO-25 IN STEPS OF 2.25. FOR STRONGER J-COUPLING CONSTRAINTS ANNEALING DURING REFINEMENT ITS SCALING FACTOR IS RAMPED FROM 1 TO 3 DURING COOLING: JCOUP = CREATE_JCOUPPOT("JCOUP","JNA_COUP_SPBC_IN_METHANOL9.TBL", A=6.98,B=-1.38,C=1.72,PHASE=-60.0) RAMPEDPARAMS.APPEND( MULTRAMP(1,3, "JCOUP.SETSCALE( VALUE )") ) | NMRPipe |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with favorable non-bond energy |
| Conformers Calculated Total Number | 3000 |
| Conformers Submitted Total Number | 10 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | data analysis | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 2 | processing | NMRPipe | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax | |
| 3 | data analysis | Sparky | Goddard | |
| 4 | chemical shift assignment | Sparky | Goddard | |
| 5 | peak picking | Sparky | Goddard | |
| 6 | structure solution | X-PLOR NIH | 2.32 | Schwieters, Kuszewski, Tjandra and Clore |
| 7 | refinement | X-PLOR NIH | 2.32 | Schwieters, Kuszewski, Tjandra and Clore |
| 8 | collection | TopSpin | Bruker Biospin | |
| 9 | data analysis | TopSpin | Bruker Biospin | |
| 10 | geometry optimization | ProcheckNMR | Laskowski and MacArthur | |
