BMRB Entry 51054

Name: MS3494
Published: 2021-10-01

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PDB ID: 7s0n
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51054
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:

MS3494

Deposition date:

2021-08-10

Original release date:

2021-10-01

Authors:

Kent, James; Shin, Kyungsoo; Zhang, Lei; Niederweis, Michael; Marassi, Francesca

Citation:

Citation: Zhang, Lei; Kent, James; Whitaker, Meredith; Young, David; Herrmann, Dominik; Aleshin, Alexander; Ko, Ying-Hui; Cingolani, Gino; Saad, Jamil; Moody, D Branch; Marassi, Francesca; Ehrt, Sabine; Niederweis, Michael. "A periplasmic cinched protein is required for siderophore secretion and virulence of Mycobacterium tuberculosis" Nat. Commun. 13, 2255-2255 (2022).
PubMed: 35474308

Assembly members:

Assembly members:
entity_1, polymer, 122 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Mycobacterium smegmatis Taxonomy ID: 1772 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium smegmatis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pML4249

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: ADATDDYPIPNRIMRTPCTA EQIMAAARDVEPVYYERYMT DYKNKPPHVQQAARDRIHWF FSMDYAGRRQYSENTATDAF FEQLAWMWPNWAKLFFNNKG VAANTTDVCEQYPPDDMSVW NW

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	421
15N chemical shifts	115
1H chemical shifts	604

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MS3494	1

Entities:

Entity 1, MS3494 122 residues - Formula weight is not available

1

ALA

ASP

ALA

THR

ASP

TYR

PRO

ILE

PRO

2

ASN

ARG

ILE

MET

ARG

THR

PRO

CYS

THR

ALA

3

GLU

GLN

ILE

MET

ALA

ARG

ASP

VAL

4

GLU

PRO

VAL

TYR

GLU

ARG

TYR

MET

THR

5

ASP

TYR

LYS

ASN

LYS

PRO

HIS

VAL

GLN

6

GLN

ALA

ARG

ASP

ARG

ILE

HIS

TRP

PHE

7

PHE

SER

MET

ASP

TYR

ALA

GLY

ARG

GLN

8

TYR

SER

GLU

ASN

THR

ALA

THR

ASP

ALA

PHE

9

PHE

GLU

GLN

LEU

ALA

TRP

MET

TRP

PRO

ASN

10

TRP

ALA

LYS

LEU

PHE

ASN

LYS

GLY

11

VAL

ALA

ASN

THR

ASP

VAL

CYS

GLU

12

GLN

TYR

PRO

ASP

MET

SER

VAL

TRP

13

ASN

TRP

Samples:

sample_1: MS3494, [U-100% 13C; U-100% 15N], 0.55 mM; sodium phosphate 50 mM; D2O, [U-100% 2H], 10%

sample_2: MS3494, [U-100% 13C; U-100% 15N], 0.55 mM; sodium phosphate 50 mM; D2O, [U-100% 2H], 100%

sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	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	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC/HMQC	sample_2	isotropic	sample_conditions_1
2D HBCBCGCDHD	sample_2	isotropic	sample_conditions_1
2D HBCBCGCDCEHE	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1
3D HCCH-COSY	sample_2	isotropic	sample_conditions_1
1H-15N heteronoe	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN - collection, processing

CcpNMR v2.4.2 - chemical shift assignment, data analysis, peak picking

TALOS-N - data analysis

XPLOR-NIH v2.53/ 3.3 - structure solution

NMR spectrometers:

Bruker Avance 600 MHz

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