Mass: 19772.480 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: ybiA / Plasmid: p11 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (Lamda DE3) PMGK / References: UniProt: P30176
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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
3D 15N-separated NOESY
1
2
1
3D 13C-separated NOESY
1
3
2
4D 13C-separated NOESY
1
4
3
HNHA
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
1mM YbiA, U-15N, 13C; 20 mM MES, 100mM NaCl, 10 mM DTT, 5mM CaCl2, 0.02% NaN3; 95% H2O, 5% D2O
95% H2O/5% D2O
2
1mM YbiA, U-15N, 13C; 20 mM MES, 100mM NaCl, 10 mM DTT, 5mM CaCl2, 0.02% NaN3; 100 % D2O
100% D2O
3
1mM YbiA, U-15N, 5%-13C; 20 mM MES, 100mM NaCl, 10 mM DTT, 5mM CaCl2, 0.02% NaN3; 95% H2O, 5% D2O
95% H2O/5% D2O
Sample conditions
Ionic strength: 100 mM NaCl / pH: 6.5 / Pressure: ambient / 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
Varian INOVA
Varian
INOVA
600
1
Varian INOVA
Varian
INOVA
750
2
Varian INOVA
Varian
INOVA
800
3
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Processing
NMR software
Name
Version
Developer
Classification
Sparky
3.1
T.D. Goddard, D.G. Kneller
dataanalysis
NMRPipe
Linux9
F. Delaglio, A. Bax
processing
AutoStructure
2.1.1
Y.J. Huang, G.T. Montelione
dataanalysis
X-PLOR
xplor-nih-2.10
C.DSchwieters, J.J.Kuszewski, N. Tjandra, G.M. Clore
structuresolution
CNS
1.1
A. Brunger, G.L. Warren
refinement
VNMR
6.1c
Varian
collection
Refinement
Method: distance geometry simulated annealing cns water refinement Software ordinal: 1 Details: THE STRUCTURES ARE BASED ON A TOTAL OF 1598 RESTRAINTS. 1298 are NOE-DERIVED; SEQUENTIAL [(I-J)=1] = 1; MEDIUM RANGE [10.1 ANG = 0; AVERAGE R.M.S. DISTANCE VIOLATION = 0.002 ANG. AVERAGE ...Details: THE STRUCTURES ARE BASED ON A TOTAL OF 1598 RESTRAINTS. 1298 are NOE-DERIVED; SEQUENTIAL [(I-J)=1] = 1; MEDIUM RANGE [1<(I-J)<5] = 498; LONG RANGE [(I-J)>=5] = 632; HYDROGEN BOND RESTRAINTS = 94 (2 PER H-BOND); NUMBER OF NOE RESTRAINTS PER RESIDUE = 8.1 (RESIDES 2-164); DIHEDRAL-ANGLE RESTRAINTS = 206 (103 PHI, 103 PSI); TOTAL NUMBER OF RESTRAINTS PER RESIDUE = 10.0 (RESIDES 2-164); NUMBER OF LONG RANGE RESTRAINTS PER RESIDUE = 4.0; NUMBER OF STRUCTURES COMPUTED = 25; NUMBER OF STRUCTURES USED = 20. AVERAGE DISTANCE VIOLATIONS >0.1 ANG = 0; AVERAGE R.M.S. DISTANCE VIOLATION = 0.002 ANG. AVERAGE DIHEDRAL ANGLE VIOLATIONS: >0 DEG = 5.1; MAX NUMBER OF DIHEDRAL ANGLE VIOLATIONS = 10; AVERAGE R.M.S. ANGLE VIOLATION = 0.06 DEG. RMSD VALUES: BACKBONE ATOMS (N,C,C', RESIDUES 15-162) = 0.87 ANG; ALL HEAVY ATOMS = 1.29 ANG; PROCHECK (RESIDUES 15-162): MOST FAVORED REGIONS = 87%; ADDITIONAL ALLOWED REGIONS = 10%; GENEROUSLY ALLOWED REGIONS = 2%; DISALLOWED REGIONS = 1%.
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformers submitted total number: 20
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