BMRB Entry 30525

Name: Solution NMR Structure of Engineered Cystine Knot Protein 2.5F
Published: 2019-09-24

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30525

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution NMR Structure of Engineered Cystine Knot Protein 2.5F

Deposition date: 2018-09-29 Original release date: 2019-09-24

Authors: Cochran, F.; Cochran, J.

Citation: Cochran, F.; Cochran, J.. "Solution NMR Structure of Engineered Cystine Knot Protein 2.5F" To be published ., .-..

Assembly members:
entity_1, polymer, 33 residues, 3297.683 Da.

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: not available not available

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

Entity Sequences (FASTA):
entity_1: GCPRPRGDNPPLTCSQDSDC LAGCVCGPNGFCG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	116
15N chemical shifts	30
1H chemical shifts	183

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 33 residues - 3297.683 Da.

1

GLY

CYS

PRO

ARG

PRO

ARG

GLY

ASP

ASN

PRO

2

PRO

LEU

THR

CYS

SER

GLN

ASP

SER

ASP

CYS

3

LEU

ALA

GLY

CYS

VAL

CYS

GLY

PRO

ASN

GLY

4

PHE

CYS

GLY

Samples:

sample_1: 2.5F, [U-13C; U-15N], 400 uM

sample_conditions_1: ionic strength: 50 mM; pH: 6.0; pressure: 1 atm; temperature: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
GHNCO_LRA	sample_1	isotropic	sample_conditions_1

Software:

YASARA, YASARA Biosciences GmbH - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

SPARKY, Goddard - chemical shift assignment, peak picking

NMR spectrometers:

Varian VNMRS 800 MHz
Varian VNS 600 MHz

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