THE THREE-DIMENSIONAL STRUCTURE OF A HELIX-LESS VARIANT OF INTESTINAL FATTY ACID BINDING PROTEIN, NMR, 20 STRUCTURES
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3-D 13C-RESOLVED NOESY | 7.2 | 298 | |||||
| 2 | 3-D 15N-RESOLVED NOESY | 7.2 | 298 | |||||
| 3 | 2-D 1H-HOMONUCLEAR NOESY | 7.2 | 298 | |||||
| 4 | 2-D 13C-EDITED NOESY | 7.2 | 298 | |||||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Varian | UNITY | 500 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| DISTANCE GEOMETRY WITH SIMULATED ANNEALING REFINEMENT | DISTANCE GEOMETRY WAS PERFORMED USING 5% PAIRWISE METRIZATION AND A GAUSSIAN TRIAL DISTRIBUTION FOR THE SELECTION OF DISTANCES USING THE PROGRAM DISTGEOM, A COMPONENT OF THE TINKER MOLECULAR MODELING PACKAGE. EMBEDDED STRUCTURES WERE REFINED VERSUS A PENALTY FUNCTION BASED SOLELY ON THE EXPERIMENTAL RESTRAINTS AND LOCAL COVALENT GEOMETRY (BOND LENGTHS, ANGLES, CHIRALITY); NO ENERGY-BASED TERMS WERE INCLUDED. DETAILS OF THE CALCULATIONS AND STRUCTURAL STATISTICS ARE GIVEN IN THE PAPER CITED ON THE JRNL RECORDS ABOVE. THE LOOP FROM RESIDUES 8 - 20 IS ENTIRELY UNRESTRAINED. THIS REGION CONTAINS THE SITE OF THE DELETED HELICES OF I-FABP. CARE SHOULD BE TAKEN WHEN ANALYZING STATISTICS ON THIS MOLECULE AS THIS UNRESTRAINED LOOP WILL ABNORMALLY SKEW ANY RESULTS. | Tinker |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | FINAL PENALTY FUNCTION VALUES GREATER THAN 10.0 OR GREATER THAN TWO STANDARD DEVIATIONS FROM THE MEAN WERE OMITTED |
| Conformers Calculated Total Number | 23 |
| Conformers Submitted Total Number | 20 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Tinker | PONDER | |
| 2 | structure solution | Tinker | ||
