BMRB Entry 27787

Name: Backbone (1H, 15N, 13C) chemical shift assignments for the CALX-CBD1 domain in the Ca2+-bound state
Published: 2020-06-18

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27787

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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:

Backbone (1H, 15N, 13C) chemical shift assignments for the CALX-CBD1 domain in the Ca2+-bound state

Deposition date:

2019-02-14

Original release date:

2020-06-18

Authors:

Kopke Salinas, Roberto; Abiko, Layara; Vitale, Phelipe

Citation:

Citation: Cardoso, Marcus; Rivera, J.; Vitale, Phelipe; Degenhardt, Maximilia; Abiko, Layara; Oliveira, Cristiano; Kopke Salinas, Roberto. "CALX-CBD1 Ca2+-binding cooperativity studied by NMR spectroscopy and ITC with Bayesian statistics" Biophys. J. 119, 337-348 (2020).
PubMed: 32574558

Assembly members:

Assembly members:
CALX-CBD1, polymer, 131 residues, Formula weight is not available
CALCIUM ION, non-polymer, 40.078 Da.

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CALX-CBD1: MHHHHHHLEDDEEADDPIRM YFEPGHYTVMENCGEFEVRV VRRGDISTYASVEYETQDGT ASAGTDFVGRKGLLSFPPGV DEQRFRIEVIDDDVFEEDEC FYIRLFNPSEGVKLAVPMIA TVMILDDDHAG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	305
15N chemical shifts	106
1H chemical shifts	106

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CALX-CBD1	1
2	Ca(2+), 1	2
3	Ca(2+), 2	2
4	Ca(2+), 3	2
5	Ca(2+), 4	2

Entities:

Entity 1, CALX-CBD1 131 residues - Formula weight is not available

The segment between M425 and E433 corresponds to a 6His tag for purification. The amino acid sequence of the CALX-CBD1 starts at D434.

1

MET

HIS

LEU

GLU

ASP

2

ASP

GLU

ALA

ASP

PRO

ILE

ARG

MET

3

TYR

PHE

GLU

PRO

GLY

HIS

TYR

THR

VAL

MET

4

GLU

ASN

CYS

GLY

GLU

PHE

GLU

VAL

ARG

VAL

5

VAL

ARG

GLY

ASP

ILE

SER

THR

TYR

ALA

6

SER

VAL

GLU

TYR

GLU

THR

GLN

ASP

GLY

THR

7

ALA

SER

ALA

GLY

THR

ASP

PHE

VAL

GLY

ARG

8

LYS

GLY

LEU

SER

PHE

PRO

GLY

VAL

9

ASP

GLU

GLN

ARG

PHE

ARG

ILE

GLU

VAL

ILE

10

ASP

VAL

PHE

GLU

ASP

GLU

CYS

11

PHE

TYR

ILE

ARG

LEU

PHE

ASN

PRO

SER

GLU

12

GLY

VAL

LYS

LEU

ALA

VAL

PRO

MET

ILE

ALA

13

THR

VAL

MET

ILE

LEU

ASP

HIS

ALA

14

GLY

Entity 2, Ca(2+), 1 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: CALX-CBD1, [U-99% 13C; U-99% 15N], 250 ± 50 uM; Calcium(+2) 20 ± 5 mM; Tris 20 mM; NaCl 200 mM; 2-mercaptoethanol 5 mM; EDTA 2 mM; CaCl2 20 mM

sample_conditions_1: ionic strength: 0.24 M; pH: 7.4; pressure: 1 atm; temperature: 310 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 HNCA	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HCACO	sample_1	isotropic	sample_conditions_1

Software:

CCPNMR v2.4, CCPN - chemical shift assignment

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Bruker Avance 800 MHz

UNP	O18367
AlphaFold	O18367