BMRB: 16641

RDC refined solution structure of the first SH3 domain of CD2AP

Authors

Ortega Roldan, J.A.J., Azuaga, A.I., van Nuland, N.A.J.

Assembly

CD2AP SH3-A monomer

Entity

1. CD2AP SH3-A monomer (polymer, Thiol state: all free), 61 monomers, 7271.007 Da Detail

VDYIVEYDYD AVHDDELTIR VGEIIRNVKK LQEEGWLEGE LNGRRGMFPD NFVKEIKRET E

Formula weight

7271.007 Da

Source organism

Mus musculus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, RDCs

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 40.6 %, Completeness (bb): 81.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	40.6 % (299 of 736)	31.6 % (122 of 386)	41.1 % (117 of 285)	92.3 % (60 of 65)
Backbone	81.3 % (296 of 364)	95.2 % (120 of 126)	65.2 % (116 of 178)	100.0 % (60 of 60)
Sidechain	13.3 % (57 of 428)	0.8 % (2 of 260)	33.7 % (55 of 163)	0.0 % (0 of 5)
Aromatic	0.0 % (0 of 60)	0.0 % (0 of 30)	0.0 % (0 of 29)	0.0 % (0 of 1)
Methyl	4.5 % (3 of 66)	3.0 % (1 of 33)	6.1 % (2 of 33)

1. SH3-A

VDYIVEYDYD AVHDDELTIR VGEIIRNVKK LQEEGWLEGE LNGRRGMFPD NFVKEIKRET E

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-A	[U-98% 13C; U-98% 15N]		1 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details Partially aligned in a mixture of 5% Penta-ethyleneglycol monododecyl ether and hexanol. NaPi 50mM. DTT 1mM. pH 6.0

#	Name	Isotope labeling	Type	Concentration
2	SH3-A	[U-98% 15N]		1 mM
3	PEME:hexanol mixture	natural abundance		5 %
4	NaPi	natural abundance		50 mM
5	DTT	natural abundance		1 mM

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LACS Plot; CA

Referencing offset: -0.17 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.17 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; HA

Referencing offset: 0.0 ppm, Outliers: 1 Detail

Show chemical shift referencing parameters

Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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Protein Blocks Logo

Calculated from 10 models in PDB: 2KRM, Strand ID: A Detail

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RDC

58 RDC values in 1 lists
Field strength (¹H) 600.25 MHz, Pressure 1 atm, Temperature 298 K, pH 6.0 Detail

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Pressure 1 atm, Temperature 298 K, pH 6.0

Experiment name 2D 1H-15N HSQC IPAP

List #1 RDC_list_1, RDC code DHN, Field strength (¹H) 600.25 MHz

Release date

2011-05-03

Citation

Solution structure, dynamics and thermodynamics of the three SH3 domains of CD2AP
Roldan, J., Blackledge, M., van Nuland, N.A.J., Azuaga, A.I.
J. Biomol. NMR (2011), 50, 103-117, PubMed 21519904 , DOI 10.1007/s10858-011-9505-5 , Abstract

Related entities 1. CD2AP SH3-A monomer, : 1 : 11 : 1 : 349 entities Detail

Interaction partners 1. CD2AP SH3-A monomer, : 18 interactors Detail

Experiments performed 6 experiments Detail