BMRB Entry 17258

Name: Resonance assignments and secondary structure of a phytocystatin from Ananas comosus
Published: 2011-08-17

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PDB ID: 2l4v
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17258
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Resonance assignments and secondary structure of a phytocystatin from Ananas comosus

Deposition date:

2010-10-19

Original release date:

2011-08-17

Authors:

Chyan, Chia-Lin; Deli, Irene; Chen, Bo-Jiun

Citation:

Citation: Irene, Deli; Chen, Bo-Jiun; Lo, Si-Hung; Liu, Ting-Hang; Tzen, Jason T-C; Chyan, Chia-Lin. "Resonance assignments and secondary structure of a phytocystatin from Ananas comosus." Biomol. NMR Assignments 6, 99-101 (2012).
PubMed: 21814766

Assembly members:

Assembly members:
Pineapple_Cystatin, polymer, 135 residues, 15472.320 Da.

Natural source:

Natural source: Common Name: pineapple Taxonomy ID: 4615 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Ananas comosus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Pineapple_Cystatin: MADEQPKKPVPAAEEAPAAE AEAEEEEGLHLEDDQEPREH PIMGGIYDAPLNNENGFDKE DLARFAVREYNNKNNALLEF VRVVKAKEQVVSGMMHYLTV EVNDAGKKKLYEAKVWEQVW MNFRQLQEFTYLGDA

Data sets:

assigned_chemical_shifts
- AcCYS_chem_shift_list_1

Data type	Count
13C chemical shifts	549
15N chemical shifts	144
1H chemical shifts	959

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Pineapple Cystatin	1

Entities:

Entity 1, Pineapple Cystatin 135 residues - 15472.320 Da.

1

MET

ALA

ASP

GLU

GLN

PRO

LYS

PRO

VAL

2

PRO

ALA

GLU

ALA

PRO

ALA

GLU

3

ALA

GLU

ALA

GLU

GLY

LEU

HIS

4

LEU

GLU

ASP

GLN

GLU

PRO

ARG

GLU

HIS

5

PRO

ILE

MET

GLY

ILE

TYR

ASP

ALA

PRO

6

LEU

ASN

GLU

ASN

GLY

PHE

ASP

LYS

GLU

7

ASP

LEU

ALA

ARG

PHE

ALA

VAL

ARG

GLU

TYR

8

ASN

LYS

ASN

ALA

LEU

GLU

PHE

9

VAL

ARG

VAL

LYS

ALA

LYS

GLU

GLN

VAL

10

VAL

SER

GLY

MET

HIS

TYR

LEU

THR

VAL

11

GLU

VAL

ASN

ASP

ALA

GLY

LYS

LEU

12

TYR

GLU

ALA

LYS

VAL

TRP

GLU

GLN

VAL

TRP

13

MET

ASN

PHE

ARG

GLN

LEU

GLN

GLU

PHE

THR

14

TYR

LEU

GLY

ASP

ALA

Samples:

AcCYS_1: Pineapple Cystatin, [U-99% 13C; U-99% 15N], 0.7 – 1 mM; KCl 20 mM; NaN3 1 mM; 2-mercaptoethanol 1 mM; Benzamidine 4 mM; H2O 90%; D2O 10%

AcCYS_2: Pineapple Cystatin, [U-99% 13C; U-99% 15N], 0.7 – 1 mM; KCl 20 mM; NaN3 1 mM; 2-mercaptoethanol 1 mM; Benzamidine 4 mM; D2O 100%

sample_conditions_1: ionic strength: 0.02 M; pH: 6.5; pressure: 1 atm; temperature: 303 K

sample_conditions_2: ionic strength: 0.02 M; pH: 6.1; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	AcCYS_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	AcCYS_2	isotropic	sample_conditions_2
3D HNCA	AcCYS_1	isotropic	sample_conditions_1
3D HN(CO)CA	AcCYS_1	isotropic	sample_conditions_1
3D HNCO	AcCYS_1	isotropic	sample_conditions_1
3D HN(CA)CO	AcCYS_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	AcCYS_1	isotropic	sample_conditions_1
3D HNCACB	AcCYS_1	isotropic	sample_conditions_1
3D C(CO)NH	AcCYS_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	AcCYS_1	isotropic	sample_conditions_1
3D H(CCO)NH	AcCYS_1	isotropic	sample_conditions_1
2D DQF-COSY	AcCYS_2	isotropic	sample_conditions_2
2D 1H-1H NOESY	AcCYS_2	isotropic	sample_conditions_2
3D HCCH-COSY	AcCYS_2	isotropic	sample_conditions_2
3D HCCH-TOCSY	AcCYS_2	isotropic	sample_conditions_2
3D 1H-15N NOESY	AcCYS_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	AcCYS_2	isotropic	sample_conditions_2
2D 1H-1H TOCSY	AcCYS_2	isotropic	sample_conditions_2

Software:

CYANA v2.1, Bruker Biospin, Brunger, Adams, Clore, Gros, Nilges and Read, Guntert, Mumenthaler and Wuthrich, Koradi, Billeter and Wuthrich, Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer - chemical shift calculation, data analysis, processing, refinement, structure solution

NMR spectrometers:

Bruker Avance 600 MHz

PDB	2L4V
GB	AAQ07259 ACL14375