Mass: 65.409 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Zn
-
Experimental details
-
Experiment
Experiment
Method: SOLUTION NMR
NMR experiment
Conditions-ID
Experiment-ID
Solution-ID
Type
1
1
3
DQF-COSY
2
2
2
2D NOESY
2
3
4
2D NOESY
NMR details
Text: This structure was determined using standard two-dimensional 1H NMR techniques. This set of structures is the calculation of the final fold of the domain using restraints for zinc coordination ...Text: This structure was determined using standard two-dimensional 1H NMR techniques. This set of structures is the calculation of the final fold of the domain using restraints for zinc coordination based on EXAFS data for this domain. A second set of structures has been deposited that shows the calculation of the initial fold of the ZBD without using zinc restraints. For remark 500: The bond length is specificed by CNS and not a problem with the structure refinement.
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
600
2
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Processing
NMR software
Name
Version
Developer
Classification
CNS
1.1
Brungeretal.
structuresolution
NMRPipe
2.1
Delaglioetal.
processing
VNMR
6.1c
Varian
processing
Pipp/Stapp
4.3.3
Garrettetal.
dataanalysis
CNS
1.1
Brungeretal.
refinement
Refinement
Method: simulated annealing / Software ordinal: 1 Details: structures based on 317 restraints, 274 are NOE-derived distance restraints, 33 are dihedral angle restraints, and 10 are restraints for the tetrahedral coordination of zinc by 3Cys and 1 His.
NMR representative
Selection criteria: closest to the average
NMR ensemble
Conformer selection criteria: structures with the least restraint violations Conformers calculated total number: 100 / Conformers submitted total number: 20
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