BMRB Entry 30205

Name: Solution structure of apo PCP1 from yersiniabactin synthetase
Published: 2017-02-03

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PDB ID: 5u3h
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30205
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of apo PCP1 from yersiniabactin synthetase PubMed: 28120469

Deposition date: 2016-12-02 Original release date: 2017-02-03

Authors: Harden, B.; Frueh, D.

Citation: Harden, B.; Frueh, D.. "Molecular Cross-Talk between Nonribosomal Peptide Synthetase Carrier Proteins and Unstructured Linker Regions" Chembiochem 18, 629-632 (2017).

Assembly members:
HMWP2 nonribosomal peptide synthetase, polymer, 111 residues, 12353.520 Da.

Natural source: Common Name: enterobacteria Taxonomy ID: 632 Superkingdom: Bacteria Kingdom: not available Genus/species: Yersinia pestis

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

Entity Sequences (FASTA):
HMWP2 nonribosomal peptide synthetase: GTIDYQALKRRHTPEAENPA EADLPQGDIEKQVAALWQQL LSTGNVTRETDFFQQGGDSL LATRLTGQLHQAGYEAQLSD LFNHPRLADFAATLRKTDVP VEQPFVHSPED

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	466
15N chemical shifts	105
1H chemical shifts	733

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 111 residues - 12353.520 Da.

1

GLY

THR

ILE

ASP

TYR

GLN

ALA

LEU

LYS

ARG

2

ARG

HIS

THR

PRO

GLU

ALA

GLU

ASN

PRO

ALA

3

GLU

ALA

ASP

LEU

PRO

GLN

GLY

ASP

ILE

GLU

4

LYS

GLN

VAL

ALA

LEU

TRP

GLN

LEU

5

LEU

SER

THR

GLY

ASN

VAL

THR

ARG

GLU

THR

6

ASP

PHE

GLN

GLY

ASP

SER

LEU

7

LEU

ALA

THR

ARG

LEU

THR

GLY

GLN

LEU

HIS

8

GLN

ALA

GLY

TYR

GLU

ALA

GLN

LEU

SER

ASP

9

LEU

PHE

ASN

HIS

PRO

ARG

LEU

ALA

ASP

PHE

10

ALA

THR

LEU

ARG

LYS

THR

ASP

VAL

PRO

11

VAL

GLU

GLN

PRO

PHE

VAL

HIS

SER

PRO

GLU

12

ASP

Samples:

sample_1: protein 920 uM; DSS 400 uM; DTT 1 mM; EDTA 1 mM; sodium chloride 150 mM; sodium phosphate 20 mM; H2O 95%; D2O 5%

sample_2: protein 1.4 mM; DSS 400 uM; DTT 1 mM; EDTA 1 mM; sodium chloride 150 mM; sodium phosphate 20 mM; H2O 95%; D2O 5%

sample_3: protein 1.4 mM; DSS 400 uM; DTT 1 mM; EDTA 1 mM; sodium chloride 150 mM; sodium phosphate 20 mM; D2O 100%

sample_conditions_1: ionic strength: 200 mM; pH: 6.60; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_1
3D HN(CA)CO	sample_2	isotropic	sample_conditions_1
3D HN(CO)CA	sample_2	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_2	isotropic	sample_conditions_1
3D HN(CA)CB	sample_2	isotropic	sample_conditions_1
3D HNCA	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY-HSQC	sample_1	isotropic	sample_conditions_1
3D 1H-13C HSQC-NOESY	sample_3	isotropic	sample_conditions_1
3D H(CCCO)NH	sample_2	isotropic	sample_conditions_1
3D (H)C(CCO)NH	sample_2	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_2	isotropic	sample_conditions_1

Software:

CARA, Keller and Wuthrich - chemical shift assignment

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

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

NMR spectrometers:

Bruker AvanceIII 600 MHz

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