BMRB Entry 16643

Name: RDC refined high resolution structure of the third SH3 domain of CD2AP
Published: 2011-05-04

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PDB ID: 2kro
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16643
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

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

Deposition date:

2009-12-21

Original release date:

2011-05-04

Authors:

Ortega Roldan, Jose-Luis; Azuaga, Ana; van Nuland, Nico; Blackledge, Martin

Citation:

Citation: Roldan, Jose L Ortega; Blackledge, Martin; van Nuland, Nico; Azuaga, Ana. "Solution structure, dynamics and thermodynamics of the three SH3 domains of CD2AP." J. Biomol. NMR 50, 103-117 (2011).
PubMed: 21519904

Assembly members:

Assembly members:
SH3-C, polymer, 64 residues, 7148.993 Da.

Natural source:

Natural source: Common Name: Mouse Taxonomy ID: 10090 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mus musculus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pETM-11

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SH3-C: GAMGAKEYCRTLFPYTGTNE DELTFREGEIIHLISKETGE AGWWKGELNGKEGVFPDNFA VQIS

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
RDCs
- RDC_list_1

Data type	Count
13C chemical shifts	118
15N chemical shifts	61
1H chemical shifts	224
residual dipolar couplings	230

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CD2AP SH3-C monomer	1

Entities:

Entity 1, CD2AP SH3-C monomer 64 residues - 7148.993 Da.

1

GLY

ALA

MET

GLY

ALA

LYS

GLU

TYR

CYS

ARG

2

THR

LEU

PHE

PRO

TYR

THR

GLY

THR

ASN

GLU

3

ASP

GLU

LEU

THR

PHE

ARG

GLU

GLY

GLU

ILE

4

ILE

HIS

LEU

ILE

SER

LYS

GLU

THR

GLY

GLU

5

ALA

GLY

TRP

LYS

GLY

GLU

LEU

ASN

GLY

6

LYS

GLU

GLY

VAL

PHE

PRO

ASP

ASN

PHE

ALA

7

VAL

GLN

ILE

SER

Samples:

sample_1: SH3-C, [U-98% 13C; U-98% 15N], 1 mM

sample_2: SH3-C, [U-98% 13C; U-98% 15N], 0.6-0.8 mM; PEME:hexanol mixture 5%; NaPi 50 mM; DTT 1 mM

sample_conditions_1: ionic strength: 0 mM; pH: 6.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO JNH	sample_2	anisotropic	sample_conditions_1
3D HNCO JHNC	sample_2	anisotropic	sample_conditions_1
3D HNCO JCC	sample_2	anisotropic	sample_conditions_1
3D HN(CO)CA JCaHa	sample_2	anisotropic	sample_conditions_1

Software:

CNS vSCULPTOR-CNS 1.2, Brunger, Adams, Clore, Gros, Nilges and Read, Hus, Marion and Blackledge - refinement

NMR spectrometers:

Varian Uniform NMR System 600 MHz