BMRB Entry 17907

Name: NMR structure of HMG-ACPI domain from CurA module from Lyngbya majuscula
Published: 2012-02-01

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PDB ID: 2liw
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17907
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR structure of HMG-ACPI domain from CurA module from Lyngbya majuscula PubMed: 22103656

Deposition date: 2011-09-01 Original release date: 2012-02-01

Authors: Busche, Alena; Gottstein, Daniel; Hein, Christopher; Ripin, Nina; Pader, Irina; Gu, Liangcai; Walsh, Christopher; Sherman, David; Loehr, Frank; Guentert, Peter; Doetsch, Volker

Citation: Busche, Alena; Gottstein, Daniel; Hein, Christopher; Ripin, Nina; Pader, Irina; Tufar, Peter; Eisman, Eli; Gu, Liangcai; Walsh, Christopher; Sherman, David; Lohr, Frank; Guntert, Peter; Dotsch, Volker. "Characterization of molecular interactions between ACP and halogenase domains in the Curacin A polyketide synthase." ACS Chem. Biol. 7, 378-386 (2012).

Assembly members:
HMG_ACPI, polymer, 99 residues, 11267.605 Da.
PNS, non-polymer, 358.348 Da.
MAH, non-polymer, 162.141 Da.

Natural source: Common Name: Lyngbya majuscula Taxonomy ID: 158786 Superkingdom: Bacteria Kingdom: not available Genus/species: Lyngbya majuscula

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

Entity Sequences (FASTA):
HMG_ACPI: SGLVPRGSHMTPQVNQVNLS EIKQVLKQQLAEALYTEESE IAEDQKFVDLGLDXIVGVEW TTTINQTYNLNLKATKLYDY PTLLELSGYIAQILSSQGT

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	418
15N chemical shifts	108
1H chemical shifts	710

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HMG_ACPI	1
2	PNS	2
3	MAH	3

Entities:

Entity 1, HMG_ACPI 99 residues - 11267.605 Da.

1

SER

GLY

LEU

VAL

PRO

ARG

GLY

SER

HIS

MET

2

THR

PRO

GLN

VAL

ASN

GLN

VAL

ASN

LEU

SER

3

GLU

ILE

LYS

GLN

VAL

LEU

LYS

GLN

LEU

4

ALA

GLU

ALA

LEU

TYR

THR

GLU

SER

GLU

5

ILE

ALA

GLU

ASP

GLN

LYS

PHE

VAL

ASP

LEU

6

GLY

LEU

ASP

SRA

ILE

VAL

GLY

VAL

GLU

TRP

7

THR

ILE

ASN

GLN

THR

TYR

ASN

LEU

8

ASN

LEU

LYS

ALA

THR

LYS

LEU

TYR

ASP

TYR

9

PRO

THR

LEU

GLU

LEU

SER

GLY

TYR

ILE

10

ALA

GLN

ILE

LEU

SER

GLN

GLY

THR

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

1

PNS

Entity 3, MAH - C6 H10 O5 - 162.141 Da.

1

MAH

Samples:

holo-ACPI_15N: HMG_ACPI, [U-98% 15N], 1 mM; D2O 5%; DSS 0.15 mM; Glutamate 50 mM; Arginine 50 mM; H2O 95%

holo-ACPI_13C: HMG_ACPI, [U-13C], 1 mM; D2O 5%; DSS 0.15 mM; Arginine 50 mM; Glutamate 50 mM; H2O 95%

HMG-ACPI_(15N_13C): HMG_ACPI, [U-13C] and [U-N15], 1 mM; D2O 0.15 mM; DSS 5%; NaCL 50 mM; NaPi 25 mM; H2O 95%

holo-ACPI_(15N_13C): HMG_ACPI, [U-15N] and (13C), 1 mM; D2O 5%; DSS 0.15 mM; Glutamate 50 mM; Arginine 50 mM; H2O 95%

sample_conditions_1: pH: 6.8; pressure: 1 atm; temperature: 291 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	holo-ACPI_15N	isotropic	sample_conditions_1
3D HNCACB	holo-ACPI_(15N_13C)	isotropic	sample_conditions_1
3D HNCO	holo-ACPI_(15N_13C)	isotropic	sample_conditions_1
3D HNCACO	holo-ACPI_(15N_13C)	isotropic	sample_conditions_1
3D H(CCO)NH-TOCSY	holo-ACPI_(15N_13C)	isotropic	sample_conditions_1
3D (H)C(CCO)NH-TOCSY	holo-ACPI_(15N_13C)	isotropic	sample_conditions_1
3D 1H-13C NOESY	holo-ACPI_13C	isotropic	sample_conditions_1
3D 1H-15N NOESY	holo-ACPI_15N	isotropic	sample_conditions_1
(H)CB(CGCC- TOCSY)Har	holo-ACPI_(15N_13C)	isotropic	sample_conditions_1
F1-13C/15N-filtered, F3-13C-seperated NOESY-HSQC	HMG-ACPI_(15N_13C)	isotropic	sample_conditions_1
2D F1/F2-13C/15N double-filtered NOESY	HMG-ACPI_(15N_13C)	isotropic	sample_conditions_1

Software:

CYANA v2.1 and 3.0, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance 500 MHz
Bruker Avance 600 MHz
Bruker Avance 800 MHz
Bruker Avance 900 MHz
Bruker Avance 950 MHz

Biological Magnetic Resonance Data Bank