Mass: 16994.590 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Description: WHEAT GERM CELL-FREE, IN VITRO EXPRESSION / Gene: AIF1, G1, IBA1 / Plasmid: pEU-HIS / Production host: CELL-FREE SYNTHESIS (others) / References: UniProt: P55008
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Experimental details
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Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
1
1H,15N-HSQC
1
2
1
1H,13C-HSQC
1
3
1
HN(CA)CB
1
4
1
1H,13C-HSQC
1
5
1
CBCA(CO)NH
1
6
1
C(CO)NH
1
7
1
HCCHTOCSY
1
8
1
HBACONH
1
9
1
13C-EDITED 1H,1H-NOESY
1
10
1
15N-EDITED 1H,1H-NOESY
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Sample preparation
Details
Contents: 10 mM MOPS,100mM NaCl, 5 mM DTT, 0.7 mM 13C,15N-LABELED AIF1_HUMAN Solvent system: 90% H2O/10% D2O
Sample conditions
Ionic strength: 100 mM NaCl / pH: 7 / Pressure: 1 atm / Temperature: 298 K
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NMR measurement
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M
Radiation wavelength
Relative weight: 1
NMR spectrometer
Type
Manufacturer
Model
Field strength (MHz)
Spectrometer-ID
Bruker DMX
Bruker
DMX
500
1
Varian INOVA
Varian
INOVA
600
2
Bruker DMX
Bruker
DMX
750
3
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Processing
NMR software
Name
Version
Developer
Classification
VNMR
1.1
VarianInc.
collection
XWIN
3.5
Bruker
collection
NMRPipe
97.027.12.56
Delagio,F. etal.
processing
Sparky
3.72
GoddardTDandKneller, DG.
dataanalysis
CYANA
2.1
Guntert, P.
structuralcalculation
Xplor-NIH
2.9.3
SCHWIETERS, KUSZEWSKI, TJANDRA, CLORE
refinement
Refinement
Method: torsion angle dynamics,simulated annealing,distance geometry Software ordinal: 1 Details: STRUCTURES ARE BASED ON A TOTAL OF 2152 NOE RESTRAINTS (797 INTRA, 462 SEQUENTIAL, 431 MEDIUM, AND 381 LONG RANGE INTERMOLECULR), 81 HBOND RESTRAINTS, AND 162 PHI AND PSI DIHEDRAL ANGLE CONSTRAINTS
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: target function / Conformers calculated total number: 100 / Conformers submitted total number: 20
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