BMRB Entry 15610

Name: Solution NMR Structure of BH09830 from Bartonella henselae Modeled with One Zn+2 Bound, Northeast Structural Genomics Consortium Target BnR55.
Published: 2008-01-28

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PDB ID: 2jz8
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR15610
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution NMR Structure of BH09830 from Bartonella henselae Modeled with One Zn+2 Bound, Northeast Structural Genomics Consortium Target BnR55.

Deposition date: 2007-12-30 Original release date: 2008-01-28

Authors: Ding, Keyang; Cort, John; Wang, Dongyan; Janjua, Haleema; Owens, Leah; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Swapna, Gurla; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano; Kennedy, Michael

Citation: Ding, Keyang; Cort, John; Wang, Dongyan; Janjua, Haleema; Owens, Leah; Xiao, Rong; Liu, Jinfeng; Baran, Michael; Swapna, Gurla; Acton, Thomas; Rost, Burkhard; Montelione, Gaetano; Kennedy, Michael. "Solution NMR Structure of BH09830 from Bartonella henselae Modeled with One Zn+2 Bound." . ., .-..

Assembly members:
BH09830_monomer, polymer, 87 residues, 10158.537 Da.
ZINC ION, non-polymer, 65.409 Da.

Natural source: Common Name: Bartonella henselae Taxonomy ID: 38323 Superkingdom: Bacteria Kingdom: not available Genus/species: Bartonella henselae

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

Entity Sequences (FASTA):
BH09830_monomer: MADYNIPHFQNDLGYKIIEI GVKEFMCVGATQPFDHPHIF IDMGSTDEKICPYCSTLYRY DPSLSYNQTNPTGCLYNPKL EHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	320
15N chemical shifts	72
1H chemical shifts	516

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	ZINC ION	2

Entities:

Entity 1, entity_1 87 residues - 10158.537 Da.

The full sequence is cloned with his-tag LEHHHHHH added at the C-terminal.

1

MET

ALA

ASP

TYR

ASN

ILE

PRO

HIS

PHE

GLN

2

ASN

ASP

LEU

GLY

TYR

LYS

ILE

GLU

ILE

3

GLY

VAL

LYS

GLU

PHE

MET

CYS

VAL

GLY

ALA

4

THR

GLN

PRO

PHE

ASP

HIS

PRO

HIS

ILE

PHE

5

ILE

ASP

MET

GLY

SER

THR

ASP

GLU

LYS

ILE

6

CYS

PRO

TYR

CYS

SER

THR

LEU

TYR

ARG

TYR

7

ASP

PRO

SER

LEU

SER

TYR

ASN

GLN

THR

ASN

8

PRO

THR

GLY

CYS

LEU

TYR

ASN

PRO

LYS

LEU

9

GLU

HIS

Entity 2, ZINC ION - Zn - 65.409 Da.

1

ZN

Samples:

sample_2: BH09830 monomer, [U-100% 13C; U-100% 15N], 0.8 mM; DSS 50 uM; NaN3 0.02%; DTT 100 mM; CaCl2 5 mM; NaCl 100 mM; MES 20 mM; D2O, [U-100% 2H], 100%

sample_1: BH09830 monomer, [U-100% 13C; U-100% 15N], 0.8 mM; DSS 50 uM; NaN3 0.02%; DTT 100 mM; CaCl2 5 mM; NaCl 100 mM; MES 20 mM; D2O, [U-100% 2H], 10%; H2O 90%

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 Arom HSQC	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 HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	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 Arom NOESY	sample_1	isotropic	sample_conditions_1
4D HCCH NOESY	sample_2	isotropic	sample_conditions_1

Software:

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

X-PLOR NIH v2.15.0, Schwieters, Kuszewski, Tjandra and Clore - structure solution

AutoStruct v2.1.1, Huang, Tejero, Powers and Montelione - data analysis

SPARKY v3.1, Goddard - peak picking

NMRPipe vlinux9, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Varian INOVA 600 MHz
Varian INOVA 750 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts