2KNI
High-resolution solution structure of the ASIC1a blocker PcTX1
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D 1H-15N NOESY | 0.3 mM [U-99% 13C; U-99% 15N] PcTx1-1 | 93% H2O/7% D2O | 10 | 6.0 | AMBIENT | 298 | |
| 2 | 3D HNCACB | 0.3 mM [U-99% 13C; U-99% 15N] PcTx1-1 | 93% H2O/7% D2O | 10 | 6.0 | AMBIENT | 298 | |
| 3 | 3D CBCA(CO)NH | 0.3 mM [U-99% 13C; U-99% 15N] PcTx1-1 | 93% H2O/7% D2O | 10 | 6.0 | AMBIENT | 298 | |
| 4 | 3D HNCO | 0.3 mM [U-99% 13C; U-99% 15N] PcTx1-1 | 93% H2O/7% D2O | 10 | 6.0 | AMBIENT | 298 | |
| 5 | 3D C(CO)NH | 0.3 mM [U-99% 13C; U-99% 15N] PcTx1-1 | 93% H2O/7% D2O | 10 | 6.0 | AMBIENT | 298 | |
| 6 | 3D H(CCO)NH | 0.3 mM [U-99% 13C; U-99% 15N] PcTx1-1 | 93% H2O/7% D2O | 10 | 6.0 | AMBIENT | 298 | |
| 7 | 2D 1H-15N HSQC | 0.3 mM [U-99% 13C; U-99% 15N] PcTx1-1 | 93% H2O/7% D2O | 10 | 6.0 | AMBIENT | 298 | |
| 8 | 3D HNHB | 0.3 mM [U-99% 13C; U-99% 15N] PcTx1-1 | 93% H2O/7% D2O | 10 | 6.0 | AMBIENT | 298 | |
| 9 | 4D HC(CO)NH-TOCSY | 0.3 mM [U-99% 13C; U-99% 15N] PcTx1-1 | 93% H2O/7% D2O | 10 | 6.0 | AMBIENT | 298 | |
| 10 | 3D 1H-13C NOESY | 0.3 mM [U-99% 13C; U-99% 15N] PcTx1-2 | 100% D2O | 10 | 6.0 | AMBIENT | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 900 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| torsion angle dynamics | CYANA | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | Best MolProbity score |
| Conformers Calculated Total Number | 300 |
| Conformers Submitted Total Number | 25 |
| Representative Model | 1 (best molprobity score) |
| Additional NMR Experimental Information | |
|---|---|
| Details | This structure was determined using a combination of NOESY-derived distance restraints, TALOS-derived dihedral-angle restraints, and hydrogen-bond restraints derived from a long-range HNCO experiment. The author shows the MolProbity statistics as follows. MOLPROBITY OUTPUT SCORES: AVERAGE ALL-ATOM CLASHSCORE 0.0, AVERAGE RAMACHANDRAN OUTLIERS 0.0%, AVERAGE RAMACHANDRAN FAVORED 83.9%, AVERAGE MOLPROBITY SCORE 1.68, AVERAGE MOLPROBITY PERCENTILE RANK 89.4 |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | CYANA | 2.1 | P.GUNTERT ET AL. |
| 2 | structure solution | CYANA | 2.1 | P.GUNTERT ET AL. |
| 3 | chemical shift assignment | XEASY | Bartels et al. | |
| 4 | processing | Rowland_NMR_Toolkit | Hoch, Stern et al. | |
