BMRB Entry 16860

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PDB ID: 2lml
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR16860
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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 holo acyl carrier protein from Geobacter metallireducens refined with NH RDCs. Northeast Structural Genomics Consortium Target GmR141.

Deposition date:

2010-04-13

Original release date:

2010-04-29

Authors:

Ramelot, Theresa; Smola, Matthew; Zhao, Li; Ciccosanti, Colleen; Foote, Erica; Hamilton, Keith; Nair, Rajesh; Rost, Burkhard; Swapna, G.V.T.; Acton, Thomas; Xiao, Rong; Everett, John; Montelione, Gaetano; Kennedy, Michael

Citation:

Citation: Ramelot, Theresa; Smola, Matthew; Zhao, Li; Ciccosanti, Colleen; Foote, Erica; Hamilton, Keith; Nair, Rajesh; Swapna, G.V.T.; Acton, Thomas; Xiao, Rong; Everett, John; Montelione, Gaetano; Kennedy, Michael. "Solution NMR structure of holo acyl carrier protein from Geobacter metallireducens refined with NH RDCs. Northeast Structural Genomics Consortium Target GmR141." .

Assembly members:

Assembly members:
holo acyl carrier protein, polymer, 86 residues, 10006 Da.
PNS, non-polymer, 358.348 Da.

Natural source:

Natural source: Common Name: Geobacter metallireducens Taxonomy ID: 28232 Superkingdom: Bacteria Kingdom: not available Genus/species: Geobacter metallireducens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21-23C

Entity Sequences (FASTA):

Entity Sequences (FASTA):
holo acyl carrier protein: PTLDALTPIFRQVFDDDSIV LTRETSANDIDAWDSLSHMN LIVSLEVHYKIKFALGELQK LKNVGDLADLVDKKLARKLE HHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	383
15N chemical shifts	90
1H chemical shifts	630

Time Domain Data

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	protein	1
2	PNS	2

Entities:

Entity 1, protein 86 residues - 10006 Da.

1

PRO

THR

LEU

ASP

ALA

LEU

THR

PRO

ILE

PHE

2

ARG

GLN

VAL

PHE

ASP

SER

ILE

VAL

3

LEU

THR

ARG

GLU

THR

SER

ALA

ASN

ASP

ILE

4

ASP

ALA

TRP

ASP

SER

LEU

SER

HIS

MET

ASN

5

LEU

ILE

VAL

SER

LEU

GLU

VAL

HIS

TYR

LYS

6

ILE

LYS

PHE

ALA

LEU

GLY

GLU

LEU

GLN

LYS

7

LEU

LYS

ASN

VAL

GLY

ASP

LEU

ALA

ASP

LEU

8

VAL

ASP

LYS

LEU

ALA

ARG

LYS

LEU

GLU

9

HIS

Entity 2, PNS - C11 H23 N2 O7 P S - 358.348 Da.

1

PNS

Samples:

NC_sample: MES 20 ± 1 mM; sodium chloride 100 ± 10 mM; calcium chloride 5 ± .25 mM; DTT 100 ± 1 mM; sodium azide 0.02 ± .001 %; protein, [U-100% 13C; U-100% 15N], 0.74 ± .05 mM; H2O 95%; D2O 5%

NC_sample_in_D2O: MES 20 ± 1 mM; sodium chloride 100 ± 5 mM; calcium chloride 5 ± .25 mM; DTT 100 ± 1 mM; sodium azide 0.02 ± .001 %; protein, [U-100% 13C; U-100% 15N], .74 ± .05 mM; D2O 100%

holo_NC5_sample: MES 20 ± 1 mM; sodium chloride 100 ± 10 mM; calcium chloride 5 ± .25 mM; DTT 100 ± 1 mM; sodium azide 0.02 ± .001 %; protein, [U-5% 13C; U-100% 15N], 0.83 ± .05 mM; H2O 95%; D2O 5%

holo_NC_sample_in_neutral_stretch_gel: MES 20 ± 1 mM; sodium chloride 100 ± 10 mM; calcium chloride 5 ± .25 mM; DTT 100 ± 1 mM; sodium azide 0.02 ± .001 %; protein, [U-100% 13C; U-100% 15N], 0.5 ± .05 mM; H2O 95%; D2O 5%

holo_NC5_sample_in_negative_compressed_gel: MES 20 ± 1 mM; sodium chloride 5400 ± 10 mM; calcium chloride 5 ± .25 mM; DTT 100 ± 1 mM; sodium azide 0.02 ± .001 %; protein, [U-5% 13C; U-100% 15N], 0.5 ± .05 mM; H2O 95%; D2O 5%

holo_NC_sample: MES 20 ± 1 mM; sodium chloride 100 ± 10 mM; calcium chloride 5 ± .25 mM; DTT 100 ± 1 mM; sodium azide 0.02 ± .001 %; protein, [U-100% 13C; U-100% 15N], 0.74 ± .05 mM; H2O 95%; D2O 5%

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

sample_25K: ionic strength: 100 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	NC_sample	isotropic	sample_conditions_1
2D 1H-13C HSQC	NC_sample	isotropic	sample_conditions_1
3D 1H-15N NOESY	holo_NC_sample	isotropic	sample_conditions_1
3D 1H-13C NOESY	holo_NC_sample	isotropic	sample_conditions_1
4D 1H-13C NOESY	NC_sample_in_D2O	isotropic	sample_conditions_1
3D HNCO	NC_sample	isotropic	sample_conditions_1
3D CBCA(CO)NH	NC_sample	isotropic	sample_conditions_1
3D HNCACB	NC_sample	isotropic	sample_conditions_1
3D C(CO)NH	NC_sample	isotropic	sample_conditions_1
3D HBHA(CO)NH	NC_sample	isotropic	sample_conditions_1
3D HCCH-TOCSY	NC_sample	isotropic	sample_conditions_1
3D HCCH-COSY	NC_sample	isotropic	sample_conditions_1
2D 1H-15N HSQC	NC_sample_in_D2O	isotropic	sample_conditions_1
2D 1H-13C HSQC	NC_sample_in_D2O	isotropic	sample_conditions_1
2D 1H-13C HSQC	holo_NC5_sample	isotropic	sample_conditions_1
3D H(CCO)NH	NC_sample	isotropic	sample_conditions_1
2D J-mod 1H-15N HSQC	holo_NC_sample_in_neutral_stretch_gel	anisotropic	sample_25K
2D J-mod 1H-15N HSQC	holo_NC5_sample_in_negative_compressed_gel	anisotropic	sample_25K
2D 1H-15N HSQC	holo_NC_sample	isotropic	sample_conditions_1
2D 1H-13C HSQC	holo_NC_sample	isotropic	sample_conditions_1

PDB	2KCI 2LML
GB	ABB32564 EHP86409
REF	WP_004513281

BMRB Entry 16860

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

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