2L8R
Solution structure of human protein C6orf130 in complex with ADP-ribose
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-separated_NOESY | 0.75 mM [U-100% 13C; U-100% 15N] C6orf130, 93% H2O, 7% D2O | 93% H2O/7% D2O | 200 | 6.5 | 1 atm | 298 | |
| 2 | 3D_13C-separated_NOESY | 0.75 mM [U-100% 13C; U-100% 15N] C6orf130, 93% H2O, 7% D2O | 93% H2O/7% D2O | 200 | 6.5 | 1 atm | 298 | |
| 3 | 3D_13C-separated_NOESY (AROMATIC) | 0.75 mM [U-100% 13C; U-100% 15N] C6orf130, 93% H2O, 7% D2O | 93% H2O/7% D2O | 200 | 6.5 | 1 atm | 298 | |
| 4 | 3D F1-13C-flitered/F3-13C-edited 1H-13C NOESY aliphatic | 0.75 mM [U-100% 13C; U-100% 15N] C6orf130, 93% H2O, 7% D2O | 93% H2O/7% D2O | 200 | 6.5 | 1 atm | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | Avance II | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT., torsion angle dynamics, AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT AND ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT | STRUCTURES ARE BASED ON A TOTAL OF 2020 NOE CONSTRAINTS (632 INTRA, 416 SEQUENTIAL, 303 MEDIUM, 630 LONG RANGE, and 39 INTERMOLECULAR CONSTRAINTS) AND 211 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS., STRUCTURES ARE BASED ON A TOTAL OF 2020 NOE CONSTRAINTS (632 INTRA, 416 SEQUENTIAL, 303 MEDIUM, 630 LONG RANGE, and 39 INTERMOLECULAR CONSTRAINTS) AND 211 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS. | Xplor-NIH |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | target function |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (lowest energy) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Xplor-NIH | 2.9.3 | SCHWIETERS,C.D.,KUSZEWSKI,J.J.,TJANDRA,N.,CLORE,G.M. |
| 2 | collection | TopSpin | 2.1 | Bruker |
| 3 | processing | nmrPipe | 2007 | Delagio,F. et al. |
| 4 | data analysis | XEASY | 1.3 | Eccles, C., Guntert, P., Billeter, M., Wuthrich, K. |
| 5 | data analysis | GARANT | 2.1 | C. Bartels |
| 6 | structural calculation | Cyana | 2.1 | Guntert, P. |
| 7 | refinement | Cyana | ||
