BMRB Entry 34494

Name: Rhodospirillum rubrum oxidized CooT solution structure
Published: 2020-03-12

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34494

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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: Rhodospirillum rubrum oxidized CooT solution structure

Deposition date: 2020-03-05 Original release date: 2020-03-12

Authors: Chagot, B.

Citation: Chagot, B.. "Rhodospirillum rubrum oxidized CooT solution structure" . ., .-..

Assembly members:
entity_1, polymer, 70 residues, 7403.457 Da.

Natural source: Common Name: Rhodospirillum rubrum Taxonomy ID: 1085 Superkingdom: Bacteria Kingdom: not available Genus/species: Rhodospirillum rubrum

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

Entity Sequences (FASTA):
entity_1: GPGSMCMAKVVLTKADGGRV EIGDVLEVRAEGGAVRVTTL FDEEHAFPGLAIGRVDLRSG VISLIEEQNR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	290
15N chemical shifts	77
1H chemical shifts	486

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1, 1	1
2	entity_1, 2	1

Entities:

Entity 1, entity_1, 1 70 residues - 7403.457 Da.

1	GLY	PRO	GLY	SER	MET	CYS	MET	ALA	LYS	VAL
2	VAL	LEU	THR	LYS	ALA	ASP	GLY	GLY	ARG	VAL
3	GLU	ILE	GLY	ASP	VAL	LEU	GLU	VAL	ARG	ALA
4	GLU	GLY	GLY	ALA	VAL	ARG	VAL	THR	THR	LEU
5	PHE	ASP	GLU	GLU	HIS	ALA	PHE	PRO	GLY	LEU
6	ALA	ILE	GLY	ARG	VAL	ASP	LEU	ARG	SER	GLY
7	VAL	ILE	SER	LEU	ILE	GLU	GLU	GLN	ASN	ARG

Samples:

sample_1: CooT, [U-100% 13C; U-100% 15N], 1 ± 0.1 mM; NaP buffer 100 mM

sample_conditions_1: ionic strength: 100 mM; pH: 6.0; pressure: 1 atm; temperature: 298 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 CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1

Software:

Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

Sparky, Goddard - chemical shift assignment, peak picking

TopSpin, Bruker Biospin - collection

NMR spectrometers:

Bruker AVANCE III 600 MHz

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

1	GLY	PRO	GLY	SER	MET	CYS	MET	ALA	LYS	VAL
2	VAL	LEU	THR	LYS	ALA	ASP	GLY	GLY	ARG	VAL
3	GLU	ILE	GLY	ASP	VAL	LEU	GLU	VAL	ARG	ALA
4	GLU	GLY	GLY	ALA	VAL	ARG	VAL	THR	THR	LEU
5	PHE	ASP	GLU	GLU	HIS	ALA	PHE	PRO	GLY	LEU
6	ALA	ILE	GLY	ARG	VAL	ASP	LEU	ARG	SER	GLY
7	VAL	ILE	SER	LEU	ILE	GLU	GLU	GLN	ASN	ARG

1	GLY	PRO	GLY	SER	MET	CYS	MET	ALA	LYS	VAL
2	VAL	LEU	THR	LYS	ALA	ASP	GLY	GLY	ARG	VAL
3	GLU	ILE	GLY	ASP	VAL	LEU	GLU	VAL	ARG	ALA
4	GLU	GLY	GLY	ALA	VAL	ARG	VAL	THR	THR	LEU
5	PHE	ASP	GLU	GLU	HIS	ALA	PHE	PRO	GLY	LEU
6	ALA	ILE	GLY	ARG	VAL	ASP	LEU	ARG	SER	GLY
7	VAL	ILE	SER	LEU	ILE	GLU	GLU	GLN	ASN	ARG

1	GLY	PRO	GLY	SER	MET	CYS	MET	ALA	LYS	VAL
2	VAL	LEU	THR	LYS	ALA	ASP	GLY	GLY	ARG	VAL
3	GLU	ILE	GLY	ASP	VAL	LEU	GLU	VAL	ARG	ALA
4	GLU	GLY	GLY	ALA	VAL	ARG	VAL	THR	THR	LEU
5	PHE	ASP	GLU	GLU	HIS	ALA	PHE	PRO	GLY	LEU
6	ALA	ILE	GLY	ARG	VAL	ASP	LEU	ARG	SER	GLY
7	VAL	ILE	SER	LEU	ILE	GLU	GLU	GLN	ASN	ARG