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Three-dimensional structure of kinase inhibitor Palbociclib-HIV TAR complex
Spectrometer
Experimental method: SOLUTION NMR
| Spectrometer ID | Spectrometer maker | Spectrometer model | Spectrometer type | Spectrometer field strength |
| 1 | Bruker | AVANCE II | 600 | |
| 2 | Bruker | AVANCE III | 700 | |
| 3 | Bruker | AVANCE III | 800 |
Experiment
| experiment id | conditions id | solution id | Experiment type |
| 1 | 1 | 1 | 2D 1H-1H TOCSY |
| 10 | 6 | 6 | 2D 1H-13C CT-HSQC aromatic |
| 11 | 6 | 6 | 2D 1H-13C CT-HSQC aliphatic |
| 12 | 6 | 6 | 2D 1H-13C HMQC |
| 13 | 5 | 5 | 2D 1H-15N SoFASTHMQC |
| 14 | 5 | 5 | 2D 1H-1N HNNCOSY |
| 15 | 5 | 5 | 2D 1H-15N HSQC NH2 only |
| 16 | 5 | 5 | 2D 1H-15N HSQC |
| 17 | 4 | 4 | 2D 13C-filtered/edited NOESY |
| 18 | 4 | 4 | 2D 1H-13C CT-HSQC aromatic |
| 19 | 4 | 4 | 2D 1H-13C CT-HSQC aliphatic |
| 2 | 1 | 1 | 2D 1H-1H NOESY |
| 20 | 4 | 4 | 2D 1H-13C HMQC |
| 21 | 3 | 3 | 2D 1H-1H TOCSY |
| 22 | 11 | 11 | 2D 1H-1H NOESY |
| 23 | 10 | 10 | 2D 1H-1H NOESY |
| 24 | 9 | 9 | 2D 1H-15N HSQC NH2 only |
| 25 | 8 | 8 | 2D 13C-filtered/edited NOESY |
| 3 | 2 | 2 | 2D 1H-1H TOCSY |
| 4 | 2 | 2 | 2D 1H-1H NOESY |
| 5 | 3 | 3 | 2D 1H-1H NOESY |
| 6 | 8 | 8 | 2D 1H-13C CT-HSQC aromatic |
| 7 | 8 | 8 | 2D 1H-13C CT-HSQC aliphatic |
| 8 | 8 | 8 | 2D 1H-13C HMQC |
| 9 | 7 | 7 | 2D 1H-15N HSQC NH2 only |
NMR Sample
| conditions id | NMR sample pH | NMR sample pressure | NMR sample temperature |
| 1 | 5.8 | 1 | 278 |
| 10 | 5 | 1 | 310 |
| 11 | 5.8 | 1 | 278 |
| 2 | 5.8 | 1 | 310 |
| 3 | 5 | 1 | 310 |
| 4 | 5 | 1 | 310 |
| 5 | 5.8 | 1 | 278 |
| 6 | 5 | 1 | 310 |
| 7 | 5.8 | 1 | 278 |
| 8 | 5 | 1 | 310 |
| 9 | 5.8 | 1 | 278 |
Conformers
| Conformers Calculated Total Number | 200 |
| Conformers Submitted Total Number | 12 |
