BMRB Entry 15337

Name: Solution NMR Structure of SO0334 from Shewanella Oneidensis. Northeast Structural Genomics Target SoR75
Published: 2019-01-09

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PDB ID: 2jro
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR15337
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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 SO0334 from Shewanella Oneidensis. Northeast Structural Genomics Target SoR75

Deposition date:

2007-06-28

Original release date:

2019-01-09

Authors:

Tang, Yuefeng; Wang, Dongyan; Nwosu, Chioma; Cunningham, Kellie; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Swapna, G.V.T.; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano

Citation:

Citation: Tang, Yuefeng; Wang, Dongyan; Nwosu, Chioma; Cunningham, Kellie; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Swapna, G.V.T.; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano. "Solution Structure of SO0334 from Shewanella Oneidensis. Northeast Structural Genomics Consortium target SoR75" .

Assembly members:

Assembly members:
SO0334, polymer, 78 residues, 8676.478 Da.

Natural source:

Natural source: Common Name: Shewanella oneidensis Taxonomy ID: 70863 Superkingdom: Bacteria Kingdom: not available Genus/species: Shewanella oneidensis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: BL21(DE3)+Magic Vector: SoR75_21.1

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SO0334: MRVFPVYAPKLIVKHARIFL TGVIWVKDLGRLEFEKGRFL LPRKSLPKVKQAILELNELI EAQNHQTKTALEHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
spectral_peak_list

Data type	Count
13C chemical shifts	360
15N chemical shifts	76
1H chemical shifts	587

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SO0334	1

Entities:

Entity 1, SO0334 78 residues - 8676.478 Da.

residue 71-78 represent a non-native purification tag (LEHHHHHH)

1

MET

ARG

VAL

PHE

PRO

VAL

TYR

ALA

PRO

LYS

2

LEU

ILE

VAL

LYS

HIS

ALA

ARG

ILE

PHE

LEU

3

THR

GLY

VAL

ILE

TRP

VAL

LYS

ASP

LEU

GLY

4

ARG

LEU

GLU

PHE

GLU

LYS

GLY

ARG

PHE

LEU

5

LEU

PRO

ARG

LYS

SER

LEU

PRO

LYS

VAL

LYS

6

GLN

ALA

ILE

LEU

GLU

LEU

ASN

GLU

LEU

ILE

7

GLU

ALA

GLN

ASN

HIS

GLN

THR

LYS

THR

ALA

8

LEU

GLU

HIS

Samples:

sample_1: SoR75, [U-100% 13C; U-100% 15N], 1.1 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; DTT 10 mM; NaN3 0.02%

sample_2: SoR75, [U-5% 13C; U-100% 15N], 0.95 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; DTT 10 mM; NaN3 0.02%

sample_conditions_1: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY_aromatic	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D NH(CO)CACB	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-COSY	sample_1	isotropic	sample_conditions_1
3D CCH-TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC_high resolution	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN v1.3, Bruker Biospin - collection

AutoAssign v2.2.1, Zimmerman, Moseley, Kulikowski and Montelione - chemical shift assignment

SPARKY v3.110, Goddard - data analysis, peak picking

AutoStruct v2.1.1, Huang, Tejero, Powers and Montelione - structure solution

NMRPipe v2.3, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

X-PLOR NIH v2.11.2, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

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

PSVS v1.3, Bhattacharya and Montelione - data analysis

PDBStat v4.0, Tejero and Montelione - PDB analysis

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance 800 MHz
Bruker Avance 600 MHz