SOLUTION NMR / AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT, ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT
Ionic strength: 21 mM / pH: 6.1 / Pressure: AMBIENT / Temperature: 298 K
-
NMR measurement
NMR spectrometer
Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 500 MHz
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Processing
NMR software
Name
Developer
Classification
CYANA
Guntert, MumenthalerandWuthrich
structuresolution
XEASY
Bartelsetal.
chemicalshiftassignment
XEASY
Bartelsetal.
dataanalysis
GARANT
Bartels, Guntert, BilleterandWuthrich
chemicalshiftassignment
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
processing
XwinNMR
BrukerBiospin
collection
CYANA
Guntert, MumenthalerandWuthrich
refinement
Refinement
Method: AUTOMATED METHODS WERE USED FOR BACKBONE CHEMICAL SHIFT ASSIGNMENT, ITERATIVE NOE REFINEMENT. FINAL STRUCTURES WERE OBTAINED BY MOLECULAR DYNAMICS IN EXPLICIT SOLVENT Software ordinal: 1 Details: CCL21 STRUCTURES ARE BASED ON A TOTAL OF 743 NOE CONSTRAINTS (355 INTRA, 170 SEQUENTIAL, 64 MEDIUM, 154 LONG RANGE AND 90 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS)
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: target function / Conformers calculated total number: 100 / Conformers submitted total number: 20
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