BMRB Entry 34293

Name: Zn(II) form of shortened metallothionein from Pseudomonas fluorescens Q2-87 (residues 1-52)
Published: 2018-09-13

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PDB ID: 6gw8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34293
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Zn(II) form of shortened metallothionein from Pseudomonas fluorescens Q2-87 (residues 1-52)

Deposition date:

2018-06-22

Original release date:

2018-09-13

Authors:

Habjanic, J.; Zerbe, O.; Freisinger, E.

Citation:

Citation: Habjanic, J.; Zerbe, O.; Freisinger, E.. "A histidine-rich Pseudomonas metallothionein with a disordered tail displays higher binding capacity for cadmium than zinc." Metallomics 10, 1415-1429 (2018).
PubMed: 30191219

Assembly members:

Assembly members:
entity_1, polymer, 52 residues, 5767.326 Da.
entity_ZN, non-polymer, 65.409 Da.

Natural source:

Natural source: Common Name: Pseudomonas fluorescens Taxonomy ID: 1038922 Superkingdom: Bacteria Kingdom: not available Genus/species: Pseudomonas fluorescens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3) Vector: pGEX-4T-1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: NELRCGCPDCHCKVDPERVF NHDGEAYCSQACAEQHPNGE PCPAPDCHCERS

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list

Data type	Count
13C chemical shifts	188
15N chemical shifts	51
1H chemical shifts	295

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	ZINC ION, 1	2
3	ZINC ION, 2	2
4	ZINC ION, 3	2

Entities:

Entity 1, entity_1 52 residues - 5767.326 Da.

1

ASN

GLU

LEU

ARG

CYS

GLY

CYS

PRO

ASP

CYS

2

HIS

CYS

LYS

VAL

ASP

PRO

GLU

ARG

VAL

PHE

3

ASN

HIS

ASP

GLY

GLU

ALA

TYR

CYS

SER

GLN

4

ALA

CYS

ALA

GLU

GLN

HIS

PRO

ASN

GLY

GLU

5

PRO

CYS

PRO

ALA

PRO

ASP

CYS

HIS

CYS

GLU

6

ARG

SER

Entity 2, ZINC ION, 1 - Zn - 65.409 Da.

1

ZN

Samples:

sample_1: metallothionein, [U-13C; U-15N], 0.5 ± 0.1 mM; ZINC ION 1.5 ± 0.1 mM; TRIS, [U-2H], 50 ± 1 mM; sodium chloride 50 ± 1 mM

sample_conditions_1: ionic strength: 50 mM; pH: 7.4; pressure: 1 atm; temperature: 300 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v4.0, Bruker Biospin - collection

TOPSPIN v3.5, Bruker Biospin - processing

CARA v1.9.1.5, Keller and Wuthrich - chemical shift assignment

UNIO`10 v2.0.2, Herrmann - peak picking

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation

X-PLOR NIH v4.0, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

Bruker Avance 600 MHz
Bruker Avance 700 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks