Type: Bruker Avance / Manufacturer: Bruker / Model: AVANCE / Field strength: 800 MHz
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Processing
NMR software
Name
Version
Developer
Classification
AutoAssign
2.2.1
Zimmerman, Moseley, KulikowskiandMontelione
chemicalshiftassignment
AutoStructure
2.2.1
Huang, Tejero, PowersandMontelione
chemicalshiftassignment
AutoStructure
2.2.1
Huang, Tejero, PowersandMontelione
structuresolution
CYANA
2.1
Guntert, MumenthalerandWuthrich
geometryoptimization
CYANA
2.1
Guntert, MumenthalerandWuthrich
structuresolution
CNS
2.0.6
Brunger, Adams, Clore, Gros, NilgesandRead
geometryoptimization
CNS
2.0.6
Brunger, Adams, Clore, Gros, NilgesandRead
refinement
Sparky
2.1
Goddard
peakpicking
Refinement
Method: simulated annealing / Software ordinal: 1 Details: The structure was determined using triple resonance NMR spectroscopy. Automated backbone assignments were made using AutoAssign software. Sidechain assignments were completed manually. ...Details: The structure was determined using triple resonance NMR spectroscopy. Automated backbone assignments were made using AutoAssign software. Sidechain assignments were completed manually. Initial NOESY assignments for the monomer were made using AutoStructure and CYANA-2.1. The oligomeric state was confirmed to be a monomer by measuring the correlation time using 1D T1 and T2 experiments. A total of 100 structures were calculated and 20 best conformers were then refined in a shell of water using CNS. Final structure quality factors were determined using the PSVS server: ordered residues are defined as (7-18 and 24-61). (a) RMSD (ordered residues) all backbone atoms: 0.6A; all heavy atoms: 0.9A. (b) Ramachandran statistics for all ordered residues: Most favoured region: 87.2%; additionally allowed region: 12.4%; generously allowed region: 0.3% and disallowed region: 0.0%. (c) Procheck scores for all ordered residues (Raw/Z) phi/psi -0.81/-2.87; all dihedral angles: -0.45/-2.66. (d) MolProbity clash score (Raw/Z): 13.47/-0.79. (e) RPF scores for the goodness of fit to NOESY data:- Recall: 0.888; precision: 0.968; F-measure: 0.926; DP score: 0.821
NMR constraints
Hydrogen bond constraints total count: 44
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 100 / Conformers submitted total number: 20 / Maximum torsion angle constraint violation: 8.7 °
NMR ensemble rms
Distance rms dev: 0.02 Å
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