BMRB Entry 34325

Name: Solution NMR structure of PilE1 from Streptococcus sanguinis
Published: 2019-03-04

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PDB ID: 6i2o
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34325
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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 PilE1 from Streptococcus sanguinis PubMed: 30837269

Deposition date: 2018-11-01 Original release date: 2019-03-04

Authors: Berry, J.; Xu, Y.

Citation: Berry, Jamie-Lee; Gurung, Ishwori; Anonsen, Jan Haug; Spielman, Ingrid; Harper, Elliot; Hall, Alexander; Goosens, Vivianne; Raynaud, Claire; Koomey, Michael; Biais, Nicolas; Matthews, Steve; Pelicic, Vladimir. "Global biochemical and structural analysis of the type IV pilus from the Gram-positive bacterium Streptococcus sanguinis" J. Biol. Chem. 294, 6796-6808 (2019).

Assembly members:
entity_1, polymer, 113 residues, 12084.061 Da.

Natural source: Common Name: Streptococcus sanguinis Taxonomy ID: 1305 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptococcus sanguinis

Experimental source: Production method: recombinant technology Host organism: Escherichia coli DH1

Entity Sequences (FASTA):
entity_1: HQDNARKSRIQSEHRELVSA IQSYIGAQDDPTNPSEITLA KLAPYMSKNAKNEDGIVNSL AKDKSGNSSTSAPGSAHQID TTNHKLISTFTPSNGGQATV LTYDWSANGVNSN

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1
- spectral_peak_list_2

Data type	Count
13C chemical shifts	459
15N chemical shifts	106
1H chemical shifts	698

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_1 113 residues - 12084.061 Da.

1

HIS

GLN

ASP

ASN

ALA

ARG

LYS

SER

ARG

ILE

2

GLN

SER

GLU

HIS

ARG

GLU

LEU

VAL

SER

ALA

3

ILE

GLN

SER

TYR

ILE

GLY

ALA

GLN

ASP

4

PRO

THR

ASN

PRO

SER

GLU

ILE

THR

LEU

ALA

5

LYS

LEU

ALA

PRO

TYR

MET

SER

LYS

ASN

ALA

6

LYS

ASN

GLU

ASP

GLY

ILE

VAL

ASN

SER

LEU

7

ALA

LYS

ASP

LYS

SER

GLY

ASN

SER

THR

8

SER

ALA

PRO

GLY

SER

ALA

HIS

GLN

ILE

ASP

9

THR

ASN

HIS

LYS

LEU

ILE

SER

THR

PHE

10

THR

PRO

SER

ASN

GLY

GLN

ALA

THR

VAL

11

LEU

THR

TYR

ASP

TRP

SER

ALA

ASN

GLY

VAL

12

ASN

SER

ASN

Samples:

sample_1: PilE1, [U-13C; U-15N], 750 nM; Sodium Phosphate 750 mM; NaCl 750 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	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

Software:

CNS, Brunger A. T. et.al. - refinement

ARIA, Linge, O'Donoghue, Nilges - structure calculation

NMRView, Johnson, One Moon Scientific - chemical shift assignment, peak picking

NMR spectrometers:

Bruker Avance 800 MHz

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