NMR structure of the IIAchitobiose-IIBchitobiose phosphoryl transition state complex of the N,N'-diacetylchitoboise brance of the E. coli phosphotransferase system.
SOLUTION NMR
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DMX | 500 |
| 2 | Bruker | DMX | 600 |
| 3 | Bruker | DRX | 600 |
| 4 | Bruker | DRX | 800 |
| 5 | Bruker | DRX | 900 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| THE STRUCTURE WAS SOLVED ON THE BASIS OF THE COORDINATES OF THE UNPHOSPHORYLATED COMPLEX 2WWV. TO SOLVE THE TRANSITION STATE COMPLEX, THE COORDINATES OF THE UNPHOSPHORYLATED COMPLEX 2WWV ARE HELD FIXED WITH THE EXCEPTION OF THE ACTIVE SITE LOOP OF IIBCHB, THE ACTIVE SITE OF IIACHB, THE PHOSPHORYL GROUP, AND INTERFACIAL SIDE CHAINS IN THE IMMEDIATE VICINITY OF THE ACTIVE SITE AND THE PHOSPHORYL GROUP WHICH ARE GIVEN TORSION DEGREES OF FREEDOM. THE ACTIVE SITE LOOP OF IIBCHB COMPRISES RESIDUES 9-16 OF CHAIN D. THE ACTIVE SITE REGION OF IIACHB COMPRISES RESIDUES 74 TO 79 OF CHAINS A, B AND C. THE EXPERIMENTAL NMR RESTRAINTS ARE IDENTICAL TO THOSE USED TO CALCULATE 2WWV EXCEPT FOR THE DIPOLAR COUPLINGS WHICH WERE OBTAINED FROM FREE PHOSPHORYLATED IIBCHB. FOR FURTHER DETAILS SEE THE JNRL CITATION ABOVE. | Xplor-NIH | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | |
| Conformers Calculated Total Number | 64 |
| Conformers Submitted Total Number | 64 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | NONE |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Xplor-NIH | 2.23 | SCHWIETERS,KUSZEWSKI,CLORE |
