29SB
Solution structure of inhibitor (6-NBT)-bound de novo designed Kemp eliminase KABLE2.5.
Spectrometer
Experimental method: SOLUTION NMR
| Spectrometer ID | Spectrometer maker | Spectrometer model | Spectrometer type | Spectrometer field strength |
| 1 | Bruker | AVANCE III | 800 |
Experiment
| experiment id | conditions id | solution id | Experiment type |
| 1 | 1 | 1 | 2D 1H-15N HSQC |
| 10 | 1 | 1 | 3D 1H-15N NOESY |
| 11 | 1 | 1 | 3D 1H-13C NOESY aliphatic |
| 12 | 1 | 1 | 2D (HB)CB(CGCD)HD |
| 13 | 1 | 1 | 2D (HB)CB(CGCDCE)HE |
| 14 | 1 | 1 | 2D CB-CG |
| 15 | 1 | 1 | 3D 1H-13C NOESY aromatic |
| 2 | 1 | 1 | 2D 1H-13C HSQC aliphatic |
| 3 | 1 | 1 | 3D HNCACB |
| 4 | 1 | 1 | 3D HN(COCA)CB |
| 5 | 1 | 1 | 3D HNCO |
| 6 | 1 | 1 | 3D HN(CA)CO |
| 7 | 1 | 1 | 3D HBHA(CO)NH |
| 8 | 1 | 1 | 3D HCCH-TOCSY |
| 9 | 1 | 1 | 2D 1H-13C HSQC aromatic |
NMR Sample
| conditions id | NMR sample pH | NMR sample pressure | NMR sample temperature |
| 1 | 6.9 | 1 | 298 |
Conformers
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 10 |
