BMRB Entry 52017

Name: KaiBRS-3m
Published: 2023-11-28

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52017

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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:

KaiBRS-3m

Deposition date:

2023-07-08

Original release date:

2023-11-28

Authors:

Wayment-Steele, Hannah; Ojoawo, Adedolapo; Otten, Renee; Apitz, Julia; Pitsawong, Warintha; Ovchinnikov, Sergei; Colwell, Lucy

Citation:

Citation: Wayment-Steele, Hannah; Ojoawo, Adedolapo; Otten, Renee; Apitz, Julia; Pitsawong, Warintra; Homberger, M.; Ovchinnikov, Sergey; Colwell, Lucy; Kern, D.. "Predicting multiple conformations via sequence clustering and AlphaFold2" Nature 625, 832-839 (2024).
PubMed: 37956700

Assembly members:

Assembly members:
entity_1, polymer, 90 residues, 10191 Da.

Natural source:

Natural source: Common Name: Rhodobacter sphaeroides Taxonomy ID: 1063 Superkingdom: Bacteria Kingdom: not available Genus/species: Cereibacter sphaeroides

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pETM-41

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MGRRLVLYVAGQTPKSLAAI SNLRRICEENLPGQYEVEVI DLKQNPRLAKEHSIVAIPTL VRELPVPRRKIIGDLSDKEQ VLDALKMDME

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	253
15N chemical shifts	83
1H chemical shifts	83

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	KaiB-RS-3m	1

Entities:

Entity 1, KaiB-RS-3m 90 residues - 10191 Da.

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

Samples:

sample_1: KaiB-RS-3m, [U-99% 13C; U-99% 15N], 1.8 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D CBCACONH	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1

Software:

POKY - chemical shift assignment

NMRPipe - processing

SMILE - processing

PINE - chemical shift assignment

TOPSPIN - collection

NMR spectrometers:

Bruker AVANCE III 750 MHz
Varian AVANCE NEO 800 MHz

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

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