BMRB Entry 15090

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PDB ID: 2ma8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR15090
MolProbity Validation Chart

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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 NMR Structure of Salmonella typhimurium LT2 Secreted Protein STM0082: Northeast Structural Genomics Consortium Target StR109

Deposition date:

2006-12-31

Original release date:

2007-03-06

Authors:

Eletsky, Alexander; Parish, David; Liu, Gaohua; Sukumaran, Dinesh; Jiang, Mei; Cunningham, Kellie; Ma, Li-Chung; Xiao, Rong; Rost, Burkhard; Montelione, Gaetano; Szyperski, Thomas

Citation:

Citation: Eletsky, Alexander; Parish, David; Liu, Gaohua; Sukumaran, Dinesh; Jiang, Mei; Cunningham, Kellie; Ma, Li-Chung; Xiao, Rong; Rost, Burkhard; Montelione, Gaetano; Szyperski, Thomas. "Solution NMR Structure of Salmonella typhimurium LT2 Secreted Protein STM0082: Northeast Structural Genomics Consortium Target StR109" .

Assembly members:

Assembly members:
StR109_subunit, polymer, 104 residues, 22764.002 Da.

Natural source:

Natural source: Common Name: Salmonella typhimurium Taxonomy ID: 602 Superkingdom: Bacteria Kingdom: not available Genus/species: Salmonella typhimurium

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21

Entity Sequences (FASTA):

Entity Sequences (FASTA):
StR109_subunit: MKKRIIAAALLATVASFSTL AAEQVSKQEISHFKLVKVGT INVSQSGGQISSPSDLREKL SELADAKGGKYYHIIAAREH GPNFEAVAEVYNDATKLEHH HHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	326
15N chemical shifts	86
1H chemical shifts	540

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	StR109 chain A	1
2	StR109 chain B	1

Entities:

Entity 1, StR109 chain A 104 residues - 22764.002 Da.

C-terminal His-tag LEHHHHHH

1

MET

LYS

ARG

ILE

ALA

LEU

2

LEU

ALA

THR

VAL

ALA

SER

PHE

SER

THR

LEU

3

ALA

GLU

GLN

VAL

SER

LYS

GLN

GLU

ILE

4

SER

HIS

PHE

LYS

LEU

VAL

LYS

VAL

GLY

THR

5

ILE

ASN

VAL

SER

GLN

SER

GLY

GLN

ILE

6

SER

PRO

SER

ASP

LEU

ARG

GLU

LYS

LEU

7

SER

GLU

LEU

ALA

ASP

ALA

LYS

GLY

LYS

8

TYR

HIS

ILE

ALA

ARG

GLU

HIS

9

GLY

PRO

ASN

PHE

GLU

ALA

VAL

ALA

GLU

VAL

10

TYR

ASN

ASP

ALA

THR

LYS

LEU

GLU

HIS

11

HIS

Samples:

NC: StR109 subunit, [U-100% 13C; U-100% 15N], 1.38 mM; sodium chloride 100 mM; DTT 100 mM; CaCl2 5 mM; MES 20 mM; sodium azide 0.02%

NC5: StR109 subunit, [U-5% 13C; U-100% 15N], 1.8 mM; sodium chloride 100 mM; DTT 100 mM; CaCl2 5 mM; MES 20 mM; sodium azide 0.02%

mix: StR109 subunit, [U-100% 13C; U-100% 15N], 1.2 mM; StR109 subunit 1.2 mM; sodium chloride 100 mM; DTT 100 mM; CaCl2 5 mM; MES 20 mM; sodium azide 0.02%

sample_conditions: ionic strength: 115 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	NC	isotropic	sample_conditions
2D 1H-13C HSQC ali	NC	isotropic	sample_conditions
2D 1H-13C ct-HSQC ali	NC	isotropic	sample_conditions
2D 1H-13C HSQC aro	NC	isotropic	sample_conditions
2D 1H-13C ct-HSQC aro	NC	isotropic	sample_conditions
3D HNCO	NC	isotropic	sample_conditions
GFT (4,3)D CABCA(CO)NHN	NC	isotropic	sample_conditions
GFT (4,3)D HNNCABCA	NC	isotropic	sample_conditions
GFT (4,3)D HABCAB(CO)NHN	NC	isotropic	sample_conditions
GFT (4,3)D HCCH-COSY ali	NC	isotropic	sample_conditions
GFT (4,3)D HCCH-COSY aro	NC	isotropic	sample_conditions
3D 1H-13C/15N simNOESY	NC	isotropic	sample_conditions
3D 1H-13C X-filtered NOESY	mix	isotropic	sample_conditions
2D 1H-13C 28ms ct-HSQC	NC5	isotropic	sample_conditions
2D 1H-13C 56ms ct-HSQC	NC5	isotropic	sample_conditions

Software:

CYANA v2.1, P.GUNTERT ET AL. - refinement, structure solution

VNMR v6.1C, Varian - collection

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

AutoAssign v1.15.1, Zimmerman, Moseley, Kulikowski, Montelione - chemical shift assignment

CARA v1.5.5, Keller et al. - data analysis

PROSA v6.0.2, Guntert - processing

CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

Varian INOVA 600 MHz
Varian INOVA 750 MHz

UNP	Q7CR88
PDB	2JNA 2MA8
DBJ	BAJ35027 BAP05781
EMBL	CAD01236 CAR31672 CAR35992 CAR58190 CBG23101
GB	AAL19046 AAO67816 AAV76117 AAX63983 ABX65546
PIR	AD0512
REF	NP_454692 NP_459087 WP_000710533 WP_000745956 WP_000745957
AlphaFold	Q7CR88