BMRB Entry 15847

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PDB ID: 2k5r
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR15847
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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 XF2673 from Xylella fastidiosa. Northeast Structural Genomics Consortium Target XfR39

Deposition date:

2008-06-30

Original release date:

2008-09-19

Authors:

Tang, Yuefeng; Wang, Huang; Jiang, Mei; Maglaqui, Melissa; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Swapna, G.V.T; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano

Citation:

Citation: Tang, Yuefeng; Wang, Huang; Jiang, Mei; Maglaqui, Melissa; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Swapna, G.V.T; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano. "Solution NMR Structure of XF2673 from Xylella fastidiosa. Northeast Structural Genomics Consortium Target XfR39" .
PubMed: TBA

Assembly members:

Assembly members:
XF2673, polymer, 97 residues, 10981.5 Da.

Natural source:

Natural source: Common Name: Xylella fastidiosa Taxonomy ID: 2371 Superkingdom: Bacteria Kingdom: not available Genus/species: Xylella fastidiosa

Experimental source:

Experimental source: Production method: recombinant technology Host organism: BL21(DE3)+magic Vector: XfR39-21.3

Entity Sequences (FASTA):

Entity Sequences (FASTA):
XF2673: MDRKLLHLLCSPDTRQPLSL LESKGLEALNKAIVSGTVQR ADGSIQNQSLHEALITRDRK QVFRIEDSIPVLLPEEAIAT IQIANFPDKLEHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	393
15N chemical shifts	91
1H chemical shifts	654

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	XF2673	1

Entities:

Entity 1, XF2673 97 residues - 10981.5 Da.

1

MET

ASP

ARG

LYS

LEU

HIS

LEU

CYS

2

SER

PRO

ASP

THR

ARG

GLN

PRO

LEU

SER

LEU

3

LEU

GLU

SER

LYS

GLY

LEU

GLU

ALA

LEU

ASN

4

LYS

ALA

ILE

VAL

SER

GLY

THR

VAL

GLN

ARG

5

ALA

ASP

GLY

SER

ILE

GLN

ASN

GLN

SER

LEU

6

HIS

GLU

ALA

LEU

ILE

THR

ARG

ASP

ARG

LYS

7

GLN

VAL

PHE

ARG

ILE

GLU

ASP

SER

ILE

PRO

8

VAL

LEU

PRO

GLU

ALA

ILE

ALA

THR

9

ILE

GLN

ILE

ALA

ASN

PHE

PRO

ASP

LYS

LEU

10

GLU

HIS

Samples:

sample_1: XfR39, [U-100% 13C; U-100% 15N], 1.0 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; DTT 10 mM; NaN3 0.02%; DSS 50 uM

sample_2: XfR39, [U-5% 13C; U-100% 15N], 1.0 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; DTT 10 mM; NaN3 0.02%; DSS 50 uM

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
2D 1H-13C HSQC_armatic	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	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
3D HNCO	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D simutaeous NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY_aromatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC_high resolution	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection

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

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

AutoStruct v2.2.1, Huang, Tejero, Powers and Montelione - structure solution

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

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

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

PSVS v1.3, Bhattacharya and Montelione - data analysis

PDBStat v5.0, Tejero and Montelione - PDBanalysis

NMR spectrometers:

Bruker Avance 800 MHz
Bruker Avance 600 MHz

PDB	2K5R
GB	AAF85470 AAO29861 ACA13079 ACB93534 ADN62897
REF	WP_004084759 WP_010895087