BMRB Entry 19557

Name: Solution structure of the circular g-domain analog from the wheat metallothionein Ec-1
Published: 2013-11-26

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PDB ID: 2mfp
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19557
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of the circular g-domain analog from the wheat metallothionein Ec-1

Deposition date:

2013-10-14

Original release date:

2013-11-26

Authors:

Tarasava, Katsiaryna; Johannsen, Silke; Freisinger, Eva

Citation:

Citation: Tarasava, Katsiaryna; Johannsen, Silke; Freisinger, Eva. "Solution Structure of the Circular -Domain Analog from the Wheat Metallothionein Ec-1." Molecules 18, 14414-14429 (2013).
PubMed: 24284492

Assembly members:

Assembly members:
cyc-gEc1, polymer, 31 residues, 2792.133 Da.
entity_CD, non-polymer, 112.411 Da.

Natural source:

Natural source: Common Name: bread wheat Taxonomy ID: 4565 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Triticum Aestivum

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pTWIN2

Entity Sequences (FASTA):

Entity Sequences (FASTA):
cyc-gEc1: AGCDDKCGCAVPCPGGTGCR CTSARSGGAAG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	130

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	cyc-gEc1	1
2	CADMIUM ION_1	2
3	CADMIUM ION_2	2

Entities:

Entity 1, cyc-gEc1 31 residues - 2792.133 Da.

1

ALA

GLY

CYS

ASP

LYS

CYS

GLY

CYS

ALA

2

VAL

PRO

CYS

PRO

GLY

THR

GLY

CYS

ARG

3

CYS

THR

SER

ALA

ARG

SER

GLY

ALA

4

GLY

Entity 2, CADMIUM ION_1 - Cd - 112.411 Da.

1

CD

Samples:

sample_1: cyc-gEc1 0.9 mM; CADMIUM ION, 113Cd, 1.8 mM; TRIS, [U-99% 2H], 10 mM; sodium perchlorate 10 mM

sample_conditions_1: ionic strength: 0.02 M; pH: 7.5; pressure: 1 atm; temperature: 307.2 K

sample_conditions_2: ionic strength: 0.02 M; pH: 7.5; pressure: 1 bar; temperature: 295.5 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-113Cd HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_2
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_2
2D 1H-113Cd HSQC	sample_1	isotropic	sample_conditions_2

Software:

CARA v1.9.0, Keller and Wuthrich - chemical shift assignment, data analysis, peak picking

CYANA v3.1, Guntert, Mumenthaler and Wuthrich - structure solution

SPARKY v3.113, Goddard - chemical shift assignment, data analysis, peak picking

XEASY v1.3.13, Bartels et al. - data analysis, peak picking

X-PLOR NIH v2.33, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

TOPSPIN v3.0, Bruker Biospin - collection, processing

PSVS, Bhattacharya and Montelione - validation

NMR spectrometers:

Bruker Avance 700 MHz
Bruker Avance 600 MHz
Bruker DRX 500 MHz

PDB	2MFP
DBJ	BAK06800
EMBL	CAD88267
GB	AFK12212