BMRB Entry 15000

Name: Solution structure of chicken villin headpiece subdomain containing a fluorinated side chain in the core
Published: 2006-10-20

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PDB ID: 2jm0
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR15000
MolProbity Validation Chart

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

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Title: Solution structure of chicken villin headpiece subdomain containing a fluorinated side chain in the core PubMed: 17123960

Deposition date: 2006-09-07 Original release date: 2006-10-20

Authors: Cornilescu, Claudia; Cornilescu, Gabriel; Hadley, Erik; Gellman, Samuel; Markley, John

Citation: Cornilescu, Gabriel; Hadley, Erik; Woll, Matthew; Markley, John; Gellman, Samuel; Cornilescu, Claudia. "Solution structure of a small protein containing a fluorinated side chain in the core." Protein Sci. 16, 14-19 (2007).

Assembly members:
F5-Phe-cVHP, polymer, 35 residues, Formula weight is not available

Natural source: Common Name: chicken Taxonomy ID: 9031 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Gallus gallus

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
F5-Phe-cVHP: LSDEDFRAVXGMTRSAFANL PLWRQQNLRRERGLF

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	77
15N chemical shifts	40
1H chemical shifts	223

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	F5-Phe-cVHP	1

Entities:

Entity 1, F5-Phe-cVHP 35 residues - Formula weight is not available

1

LEU

SER

ASP

GLU

ASP

PHE

ARG

ALA

VAL

PHF

2

GLY

MET

THR

ARG

SER

ALA

PHE

ALA

ASN

LEU

3

PRO

LEU

TRP

ARG

GLN

ASN

LEU

ARG

4

GLU

ARG

GLY

LEU

PHE

Samples:

unlabeled_sample: F5-Phe-cVHP 4 mM

selectively_labeled_sample: F5-Phe-cVHP, [15N]-Ala, Phe, Leu, 2 mM

sample_conditions: ionic strength: 10 mM; pH: 5.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	unlabeled_sample	isotropic	sample_conditions
2D 1H-13C HSQC	unlabeled_sample	isotropic	sample_conditions
2D COSY	unlabeled_sample	isotropic	sample_conditions
2D TOCSY	unlabeled_sample	isotropic	sample_conditions
2D NOESY	unlabeled_sample	isotropic	sample_conditions
2D 1H-15N HSQC	selectively_labeled_sample	isotropic	sample_conditions
2D HNCO	selectively_labeled_sample	isotropic	sample_conditions
2D HNCACB	selectively_labeled_sample	isotropic	sample_conditions
2D HNHA	selectively_labeled_sample	isotropic	sample_conditions
2D HNHB	selectively_labeled_sample	isotropic	sample_conditions
19F-HOESY	unlabeled_sample	isotropic	sample_conditions

Software:

NMRPipe, F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax - processing

PIPP, D Garrett - chemical shift assignment, data analysis, peak picking

SPARKY, T Goddard - chemical shift assignment

CYANA, P Guntert, C Mumenthaler and K Wuthrich - structure solution

X-PLOR NIH, CD Schwieters, JJ Kuszewski, N Tjandra and GM Clore - refinement, structure solution

NMR spectrometers:

Bruker Avance 500 MHz
Bruker Avance 500 MHz
Bruker Avance 750 MHz
Varian INOVA 600 MHz
Varian INOVA 800 MHz
Varian INOVA 900 MHz

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