0.4 mM [U-100% 13C; U-100% 15N; U-80% 2H] human PEX5 TPR domain, 4 mM PEX14 KIPSWQI, 20 mM sodium phosphate, 50 mM sodium chloride, 1 mM DTT, 93% H2O/7% D2O
PEX5-PEX14 complex
93% H2O/7% D2O
Sample
Conc. (mg/ml)
Component
Isotopic labeling
Solution-ID
1mM
PEX14KIPSWQI
naturalabundance
1
20mM
sodiumphosphate
naturalabundance
1
50mM
sodiumchloride
naturalabundance
1
0.4mM
humanPEX5TPRdomain
[U-100% 13C; U-100% 15N; U-80% 2H]
2
4mM
PEX14KIPSWQI
naturalabundance
2
20mM
sodiumphosphate
naturalabundance
2
50mM
sodiumchloride
naturalabundance
2
1mM
DTT
naturalabundance
2
Sample conditions
Conditions-ID
Ionic strength
Label
pH
Pressure (kPa)
Temperature (K)
1
83mM
PEX14KIPSWQI
6.5
1atm
298K
2
83mM
PEX5-PEX14 complex
6.5
1atm
298K
-
NMR measurement
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker AVANCE III
Bruker
AVANCEIII
900
1
Bruker AVANCE III
Bruker
AVANCEIII
500
2
-
Processing
NMR software
Name
Version
Developer
Classification
TopSpin
3.6
BrukerBiospin
collection
NMRPipe
Delaglio, Grzesiek, Vuister, Zhu, PfeiferandBax
processing
NMRFAM-SPARKY
3
T. D. GoddardandD. G. Kneller, SPARKY3, UniversityofCalifornia, SanFrancisco
peakpicking
CcpNmr Analysis
2.4.2
CCPN
peakpicking
NMRFAM-SPARKY
T. D. GoddardandD. G. Kneller, SPARKY3, UniversityofCalifornia, SanFrancisco
chemicalshiftassignment
CYANA
3.3
Guntert, MumenthalerandWuthrich
structurecalculation
HADDOCK
2.4
Bonvin
structurecalculation
HADDOCK
2.4
Bonvin
refinement
Refinement
Method: molecular dynamics / Software ordinal: 4
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 200 / Conformers submitted total number: 10
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