BMRB Entry 18347

Name: 1H chemical shift assignments for micasin
Published: 2012-05-22

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PDB ID: 2lr5
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18347
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

1H chemical shift assignments for micasin

Deposition date:

2012-03-22

Original release date:

2012-05-22

Authors:

Harvey, Peta; Craik, David; Zhu, Shunyi

Citation:

Citation: Zhu, Shunyi; Gao, Bin; Harvey, Peta; Craik, David. "Dermatophytic defensin with antiinfective potential." Proc. Natl. Acad. Sci. U.S.A. 109, 8495-8500 (2012).
PubMed: 22586077

Assembly members:

Assembly members:
entity, polymer, 38 residues, 4067.714 Da.

Natural source:

Natural source: Common Name: Microsporum canis Taxonomy ID: 63405 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Arthroderma otae

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: GFGCPFNENECHAHCLSIGR KFGFCAGPLRATCTCGKQ

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	221

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	micasin	1

Entities:

Entity 1, micasin 38 residues - 4067.714 Da.

1

GLY

PHE

GLY

CYS

PRO

PHE

ASN

GLU

ASN

GLU

2

CYS

HIS

ALA

HIS

CYS

LEU

SER

ILE

GLY

ARG

3

LYS

PHE

GLY

PHE

CYS

ALA

GLY

PRO

LEU

ARG

4

ALA

THR

CYS

THR

CYS

GLY

LYS

GLN

Samples:

sample_1: micasin 0.5 mM; H2O 90%; D2O 10%

sample_2: micasin 0.5 mM; D2O 100%

sample_conditions_1: pH: 3; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection, processing

SPARKY v2.6, Goddard - chemical shift assignment

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

CNSSOLVE v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

NMR spectrometers:

Bruker Avance 600 MHz

PDB	2LR5
GB	AEM44801