Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Varian UNITY
Varian
UNITY
500
1
Varian INOVA
Varian
INOVA
800
2
Varian INOVA
Varian
INOVA
600
3
-
Processing
NMR software
Name
Version
Developer
Classification
VNMR
6.1b
Varian, Inc.
collection
Felix
95.0and2000
MolecularSimulations, Inc.
processing
Felix
95.0and2000
MolecularSimulations, Inc.
dataanalysis
ARIA/CNS
1
Nilges, M. (ARIA); Brunger, A. (CNS)
structuresolution
ARIA/CNS
1
Nilges, M. (ARIA); Brunger, A. (CNS)
refinement
TALOS
1
Cornilescu, F., Delaglio, F., Bax, A.
dataanalysis
Refinement
Method: molecular dynamics, simulated annealing / Software ordinal: 1 Details: 1492 UNAMBIGUOUS AND 544 AMBIGUOUS ARIA-DERIVED NOE RESTRAINTS (BASED ON 17 ITERATIONS) WERE USED FOR THE STRUCTURE CALCULATION AND REFINEMENT. 50 PAIRS OF PHI AND PSI DIHEDRAL ANGLE AND 26 ...Details: 1492 UNAMBIGUOUS AND 544 AMBIGUOUS ARIA-DERIVED NOE RESTRAINTS (BASED ON 17 ITERATIONS) WERE USED FOR THE STRUCTURE CALCULATION AND REFINEMENT. 50 PAIRS OF PHI AND PSI DIHEDRAL ANGLE AND 26 PAIRS OF HYDROGEN-BOND RESTRAINTS WERE ALSO INCLUDED IN THE CALCULATIONS. DIHEDRAL ANGLE RESTRAINTS WERE CALCULATED USING TALOS, WHILE HYDROGEN BOND RESTRAINTS WERE DERIVED FROM A 15/1H-HSQC H2O-D2O EXCHANGE STUDY. THE STRUCTURE ENSEMBLE INCLUDES THREE ADDITIONAL RESIDUES AT THE N-TERMINUS (GLY-SER-HIS), RESULTING FROM THE PROTEOLYTIC CLEAVAGE OF A HIS6 AFFINITY TAG. RESIDUE NUMBERING BEGINS WITH GLY-3 AND ENDS WITH LEU81
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 50 / Conformers submitted total number: 25
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