BMRB Entry 15497

Name: Backbone 1H, 13C, and 15N Chemical Shift Assignments for MxiD in complex with MxiM
Published: 2008-10-31

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR15497

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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: Backbone 1H, 13C, and 15N Chemical Shift Assignments for MxiD in complex with MxiM PubMed: 18940609

Deposition date: 2007-09-27 Original release date: 2008-10-31

Authors: Okon, Mark; Lario, Paula; Creagh, Louise; Jung, Young; Maurelli, Anthony; Strynadka, Natalie; McIntosh, Lawrence

Citation: Okon, Mark; Moraea, Trevor; Lario, Paula; Creagh, Louise; Haynes, Charles; Strynadka, Natalie; McIntosh, Lawrence. "Structural characterization of the type-III pilot-secretin complex from Shigella flexneri" Structure 16, 1544-1554 (2008).

Assembly members:
MxiD(525-570), polymer, 50 residues, 5500 Da.

Natural source: Common Name: Shigella flexneri Taxonomy ID: 623 Superkingdom: Bacteria Kingdom: not available Genus/species: Shigella flexneri

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

Entity Sequences (FASTA):
MxiD(525-570): GSHMKESSYYNTAEYKSLIS EREIQKTTQIIPSETTLLED EKSLVSYLNY

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	80
15N chemical shifts	40
1H chemical shifts	40

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MxiD(525-570)	1

Entities:

Entity 1, MxiD(525-570) 50 residues - 5500 Da.

Residues 1-4 represent a non-native tag

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

Samples:

sample_1: MxiD(525-570), [U-95% 13C; U-95% 15N], 0.2 - 0.3 mM; HEPES 20 mM; dodecylmaltosid 0.5 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 20 mM; pH: 7.5; pressure: 1 atm; temperature: 301 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1

Software:

NMRView vnmrview5.0.4.linux, Johnson, One Moon Scientific - chemical shift assignment

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Varian Unity 500 MHz
Varian INOVA 600 MHz

DBJ	BAA09154
EMBL	CAA47644 CAC05820 CEP57529 CSE38486 CSE44973
GB	AAK18464 AAL72331 AAP79008 AAZ91127 ABB64696
REF	NP_085308 NP_858278 WP_000714357 WP_000714358 WP_000714359
SP	Q04641 Q55293

Biological Magnetic Resonance Data Bank