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BMRB: 16643

2KRO

RDC refined high resolution structure of the third SH3 domain of CD2AP

Authors

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

Assembly

CD2AP SH3-C monomer

Entity

1. CD2AP SH3-C monomer (polymer, Thiol state: all free), 64 monomers, 7139.852 Da Detail

GAMGAKEYCR TLFPYTGTNE DELTFREGEI IHLISKETGE AGWWKGELNG KEGVFPDNFA VQIS

Formula weight

7139.852 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, RDCs

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 57.7 %, Completeness (bb): 83.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	57.7 % (426 of 738)	60.2 % (230 of 382)	46.9 % (135 of 288)	89.7 % (61 of 68)
Backbone	83.2 % (316 of 380)	97.0 % (131 of 135)	67.8 % (124 of 183)	98.4 % (61 of 62)
Sidechain	40.0 % (165 of 413)	40.1 % (99 of 247)	41.2 % (66 of 160)	0.0 % (0 of 6)
Aromatic	11.9 % (10 of 84)	11.9 % (5 of 42)	12.5 % (5 of 40)	0.0 % (0 of 2)
Methyl	27.6 % (16 of 58)	27.6 % (8 of 29)	27.6 % (8 of 29)

1. SH3-C

GAMGAKEYCR TLFPYTGTNE DELTFREGEI IHLISKETGE AGWWKGELNG KEGVFPDNFA VQIS

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-C	[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-C	[U-98% 13C; U-98% 15N]		0.6-0.8 mM
3	PEME:hexanol mixture	natural abundance		5 %
4	NaPi	natural abundance		50 mM
5	DTT	natural abundance		1 mM

LACS Plot; CA

Referencing offset: -0.14 ppm, Outliers: 5 Detail

LACS Plot; CB

Referencing offset: -0.14 ppm, Outliers: 5 Detail

LACS Plot; HA

Referencing offset: -0.02 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

RDC

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

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-C monomer, : 1 : 2 : 307 entities Detail

Interaction partners 1. CD2AP SH3-C monomer, : 19 interactors Detail

More details for 19 interactors identified by 8 citations

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian Uniform NMR System - 600 MHz

Sample

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

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

2 3D CBCA(CO)NH

Instrument

Varian Uniform NMR System - 600 MHz

Sample

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

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

3 3D HNCACB

Instrument

Varian Uniform NMR System - 600 MHz

Sample

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

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

4 3D HNCO

Instrument

Varian Uniform NMR System - 600 MHz

Sample

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

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

5 3D HBHA(CO)NH

Instrument

Varian Uniform NMR System - 600 MHz

Sample

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

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

6 3D HNCO JNH

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State anisotropic, 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-C	[U-98% 13C; U-98% 15N]		0.6-0.8 mM
3	PEME:hexanol mixture	natural abundance		5 %
4	NaPi	natural abundance		50 mM
5	DTT	natural abundance		1 mM

7 3D HNCO JHNC

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State anisotropic, 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-C	[U-98% 13C; U-98% 15N]		0.6-0.8 mM
3	PEME:hexanol mixture	natural abundance		5 %
4	NaPi	natural abundance		50 mM
5	DTT	natural abundance		1 mM

8 3D HNCO JCC

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State anisotropic, 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-C	[U-98% 13C; U-98% 15N]		0.6-0.8 mM
3	PEME:hexanol mixture	natural abundance		5 %
4	NaPi	natural abundance		50 mM
5	DTT	natural abundance		1 mM

9 3D HN(CO)CA JCaHa

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State anisotropic, 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-C	[U-98% 13C; U-98% 15N]		0.6-0.8 mM
3	PEME:hexanol mixture	natural abundance		5 %
4	NaPi	natural abundance		50 mM
5	DTT	natural abundance		1 mM

nullKeywords CD2AP, SH3 domain, protein