Mass: 239.291 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C12H19N2O3
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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
2D 1H-15N HSQC
1
2
4
2D 1H-1H TOCSY
1
3
4
3DCBCA(CO)NH
1
4
4
3D HN(CA)CB
1
5
4
2D 1H-1H TOCSY
1
6
4
3DHBHA(CO)NH
1
7
4
3DH(CCO)NH
1
8
4
3DC(CO)NH
1
9
4
3D HNCO
1
10
4
3D HNHA
1
11
2
2D 1H-15N HSQC
1
12
3
2D 1H-15N HSQC
NMR details
Text: This protein is intrinsically disordered. Because the structures are largely disordered in solution, they contain several different conformational population. Therefore all the structures can not be superimposed.
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Sample preparation
Details
Solution-ID
Contents
Solvent system
1
0.05 mM [U-100% 15N] PDEgamma, 90% H2O/10% D2O
90% H2O/10% D2O
2
0.05 mM [U-15N] PROXYL-PDEgamma, 90% H2O/10% D2O
90% H2O/10% D2O
3
0.05 mM [U-100% 15N] PROXYL-PDEgamma, 5 mM Ascorbic Acid, 93% H2O/7% D2O
93% H2O/7% D2O
4
0.09 mM [U-100% 13C; U-100% 15N] PDEgamma, 90% H2O/10% D2O
Method: molecular dynamics, simulated annealing / Software ordinal: 1 Details: There are 10272 close contacts in this entry. The deposited structures were calculated using the combined distance restraints derived from ten single PDEgamma mutants (in each mutant a ...Details: There are 10272 close contacts in this entry. The deposited structures were calculated using the combined distance restraints derived from ten single PDEgamma mutants (in each mutant a native residue was replaced by the 3-maleimido-PROXYL-cysteine residue). As a result, the deposited structures contain 10 mutated residues which do not coexist in the process of NMR structure determination. To avoid the artificial steric hinderance between individual spin groups, the Van der Waals contacts involving the 2,2,5,5-tetramethyl-1-pyrrolidinyloxy group (but not the maleimide group) are turned off in the structure calculation.
NMR representative
Selection criteria: fewest violations
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 200 / Conformers submitted total number: 100
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