2EOT
SOLUTION STRUCTURE OF EOTAXIN, AN ENSEMBLE OF 32 NMR SOLUTION STRUCTURES
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | DQF-COSY | 90% H2O/10% H2O OR 100% D2O BUFFER, ALSO CONTAINED 1MM DSS AND 1MM SODIUM AZIDE | 20mM SODIUM ACETATE | 5.00 | 1 atm | 303 | ||
2 | NOESY | 90% H2O/10% H2O OR 100% D2O BUFFER, ALSO CONTAINED 1MM DSS AND 1MM SODIUM AZIDE | 20mM SODIUM ACETATE | 5.00 | 1 atm | 303 | ||
3 | TOCSY | 90% H2O/10% H2O OR 100% D2O BUFFER, ALSO CONTAINED 1MM DSS AND 1MM SODIUM AZIDE | 20mM SODIUM ACETATE | 5.00 | 1 atm | 303 | ||
4 | RPESY | 90% H2O/10% H2O OR 100% D2O BUFFER, ALSO CONTAINED 1MM DSS AND 1MM SODIUM AZIDE | 20mM SODIUM ACETATE | 5.00 | 1 atm | 303 | ||
5 | 13C-HSQC | 90% H2O/10% H2O OR 100% D2O BUFFER, ALSO CONTAINED 1MM DSS AND 1MM SODIUM AZIDE | 20mM SODIUM ACETATE | 5.00 | 1 atm | 303 | ||
6 | 13C-EDITED HMQC-NOESY | 90% H2O/10% H2O OR 100% D2O BUFFER, ALSO CONTAINED 1MM DSS AND 1MM SODIUM AZIDE | 20mM SODIUM ACETATE | 5.00 | 1 atm | 303 | ||
7 | 15N-NOESY HSQC | 90% H2O/10% H2O OR 100% D2O BUFFER, ALSO CONTAINED 1MM DSS AND 1MM SODIUM AZIDE | 20mM SODIUM ACETATE | 5.00 | 1 atm | 303 | ||
8 | 15N TOCSY HSQC | 90% H2O/10% H2O OR 100% D2O BUFFER, ALSO CONTAINED 1MM DSS AND 1MM SODIUM AZIDE | 20mM SODIUM ACETATE | 5.00 | 1 atm | 303 |
NMR Spectrometer Information | |||
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Spectrometer | Manufacturer | Model | Field Strength |
1 | Varian | UNITY 600 | 500 |
2 | Varian | INOVA 500 | 600 |
NMR Refinement | ||
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Method | Details | Software |
simulated annealing | STRUCTURES WERE REFINED WITH MULTIPLE ROUNDS OF SIMULATED ANNEALING WITH THE ADDITION OF NEW NOES AND CORRECTION OF UNAMBIGUOUS NOES. PHI ANGLES WERE ONLY ADDED WHEN THEY AGREED WITH THE PURELY NOE DRIVEN CONVERGENCE OF THAT ANGLE IN INITIAL STRUCTURE CALCULATIONS. OTHER REFINEMENT INFORMATION CAN BE FOUND IN THE JRNL CITATION ABOVE. | X-PLOR |
NMR Ensemble Information | |
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Conformer Selection Criteria | STRUCTURES WERE SELECTED WITH NO VIOLATIONS GREATER THAN 0.3 ANGSTROMS OR DIHEDRAL ANGLES GREATER THAN 0.5 ANGSTROMS AND GOOD COVALENT GEOMETRY. |
Conformers Calculated Total Number | 40 |
Conformers Submitted Total Number | 32 |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | refinement | X-PLOR | 3.1 | BRUNGER |
2 | structure solution | VNMR | ||
3 | structure solution | X-PLOR | ||
4 | structure solution | NMRPipe |