BMRB Entry 5147

Name: NMR structure of the Cyanobacterial Metallothionein SmtA
Published: 2001-09-19

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PDB ID: 1jjd
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR5147
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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:

NMR structure of the Cyanobacterial Metallothionein SmtA

Deposition date:

2001-09-10

Original release date:

2001-09-19

Authors:

Sadler, P.; Robinson, N.

Citation:

Citation: Blindauer, C.; Harrison, M.; Parkinson, J.; Robinson, A.; Cavet, J.; Robinson, N.; Sadler, P.. "A Novel Metallothionein Containing a Zinc Finger within a Four-metal Cluster Protects a Bacterium from Zinc Toxicity " Proc. Natl. Acad. Sci. U. S. A. 98, 9593-9598 (2001).
PubMed: 11493688

Assembly members:

Assembly members:
SmtA, polymer, 55 residues, 6510 Da.
ZN, non-polymer, 65.409 Da.

Natural source:

Natural source: Common Name: Synechococcus sp. Taxonomy ID: 1131 Superkingdom: Bacteria Kingdom: not available Genus/species: Synechococcus sp.

Experimental source:

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SmtA: TSTTLVKCACEPCLCNVDPS KAIDRNGLYYCSEACADGHT GGSKGCGHTGCNCHG

Data sets:

assigned_chemical_shifts
- chemical_shift_set_1

Data type	Count
1H chemical shifts	286
15N chemical shifts	41

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Metallothionein	1
2	ZINC ION, I	2
3	ZINC ION, II	2
4	ZINC ION, III	2
5	ZINC ION, IV	2

Entities:

Entity 1, Metallothionein 55 residues - 6510 Da.

1

THR

SER

THR

LEU

VAL

LYS

CYS

ALA

CYS

2

GLU

PRO

CYS

LEU

CYS

ASN

VAL

ASP

PRO

SER

3

LYS

ALA

ILE

ASP

ARG

ASN

GLY

LEU

TYR

4

CYS

SER

GLU

ALA

CYS

ALA

ASP

GLY

HIS

THR

5

GLY

SER

LYS

GLY

CYS

GLY

HIS

THR

GLY

6

CYS

ASN

CYS

HIS

GLY

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

1

ZN

Samples:

sample_1: SmtA 3 mM; ZINC (II) ION 12 mM; [D-11]TRIS/HCl buffer 50 mM; NaCl 50 mM; H2O 90%; D2O 10%

sample_2: SmtA, [U-15N], 0.4 mM; ZINC (II) ION 1.6 mM; [D-11]TRIS/HCl buffer 50 mM; NaCl 50 mM; H2O 90%; D2O 10%

sample_cond_1: pH: 7.0 na; temperature: 308 K; ionic strength: 50 mM; pressure: 1 atm

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	not available	not available	sample_cond_1
HNHA	not available	not available	sample_cond_1
2D [1H,111Cd] HSQC	not available	not available	sample_cond_1

Software:

VNMR v6.1c - collection

XWINNMR v2.1 - processing

Sybyl v6.3 - data analysis

DIANA v2.2.1 - structure solution

SYBYL v6.3 - refinement

NMR spectrometers:

Bruker DMX 360 MHz

SWISS-PROT	P08002 P30331
REF	YP_170973 YP_400307
GenBank	ABD39379 ABB57320
PRF	1708292A
EMBL	CAA45873
PDB	1JJD
DBJ	BAD78453