BMRB Entry 16731

Name: Solution Structure of a putative disulphide-isomerase from Bacteroides thetaiotaomicron
Published: 2010-03-22

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PDB ID: 2kuc
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16731
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 a putative disulphide-isomerase from Bacteroides thetaiotaomicron

Deposition date: 2010-02-17 Original release date: 2010-03-22

Authors: Harris, R.; Bonanno, J.; Freeman, J.; Bain, K.; Sauder, J.; Burley, S.; Girvin, M.; Almo, S.

Citation: Harris, R.; Bonanno, J.; Freeman, J.; Bain, K.; Sauder, J.; Burley, S.; Girvin, M.; Almo, S.. "Solution Structure of a putative disulphide-isomerase from Bacteroides thetaiotaomicron" To be published ., .-..

Assembly members:
putative_disulphide-isomerase, polymer, 130 residues, 14828.232 Da.

Natural source: Common Name: Bacteroides thetaiotaomicron Taxonomy ID: 818 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacteroides thetaiotaomicron

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

Entity Sequences (FASTA):
putative_disulphide-isomerase: MSLAQADGIAFRELSFPEAL KRAEVEDKLLFVDCFTTWCG PCKRLSKVVFKDSLVADYFN RHFVNLKMDMEKGEGVELRK KYGVHAYPTLLFINSSGEVV YRLVGAEDAPELLKKVKLGV ESEGHHHHHH

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	565
15N chemical shifts	117
1H chemical shifts	879

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	putative disulphide-isomerase	1

Entities:

Entity 1, putative disulphide-isomerase 130 residues - 14828.232 Da.

Sequence is amino acids 44-162 of Uniprot entry Q8A386. Residues A4-G124 used in structure calculations called A1-G121.

1	MET	SER	LEU	ALA	GLN	ALA	ASP	GLY	ILE	ALA
2	PHE	ARG	GLU	LEU	SER	PHE	PRO	GLU	ALA	LEU
3	LYS	ARG	ALA	GLU	VAL	GLU	ASP	LYS	LEU	LEU
4	PHE	VAL	ASP	CYS	PHE	THR	THR	TRP	CYS	GLY
5	PRO	CYS	LYS	ARG	LEU	SER	LYS	VAL	VAL	PHE
6	LYS	ASP	SER	LEU	VAL	ALA	ASP	TYR	PHE	ASN
7	ARG	HIS	PHE	VAL	ASN	LEU	LYS	MET	ASP	MET
8	GLU	LYS	GLY	GLU	GLY	VAL	GLU	LEU	ARG	LYS
9	LYS	TYR	GLY	VAL	HIS	ALA	TYR	PRO	THR	LEU
10	LEU	PHE	ILE	ASN	SER	SER	GLY	GLU	VAL	VAL
11	TYR	ARG	LEU	VAL	GLY	ALA	GLU	ASP	ALA	PRO
12	GLU	LEU	LEU	LYS	LYS	VAL	LYS	LEU	GLY	VAL
13	GLU	SER	GLU	GLY	HIS	HIS	HIS	HIS	HIS	HIS

Samples:

sample_1: putative disulphide-isomerase, [U-13C; U-15N], 1 mM; sodium chloride 150 mM; sodium phosphate 20 mM; H2O 90%; D2O 10%

sample_2: putative disulphide-isomerase, [U-13C; U-15N], 1 mM; sodium chloride 150 mM; sodium phosphate 20 mM; D2O 100%

sample_conditions_1: ionic strength: 150 mM; pH: 7.5; pressure: 1.0 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
15N HSQC	sample_1	isotropic	sample_conditions_1
15N NOESY-HSQC	sample_1	isotropic	sample_conditions_1
13C HSQC	sample_2	isotropic	sample_conditions_1
aromatic 13C HSQC	sample_2	isotropic	sample_conditions_1
13C NOESY-HSQC	sample_2	isotropic	sample_conditions_1
aromatic 13C NOESY-HSQC	sample_2	isotropic	sample_conditions_1

Software:

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

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

NMR spectrometers:

Varian Inova 600 MHz

PDB	2KUC
GB	AAO78175 EOR99586
REF	NP_811981 WP_011108616 WP_016269119

Biological Magnetic Resonance Data Bank