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BMRB: 17246

2L4O

Solution structure of the Streptococcus pneumoniae RrgB pilus backbone D1 domain

Authors

Gentile, M., Melchiorre, S., Emolo, C., Moschioni, M., Gianfaldoni, C., Pancotto, L., Ferlenghi, I., Scarselli, M., Pansegrau, W., Veggi, D., Merola, M., Cantini, F., Ruggiero, P., Banci, L., Masignani, V.

Assembly

DOMAIN OF A CELL WALL SURFACE ANCHOR FAMILY PROTEIN

Entity

1. DOMAIN OF A CELL WALL SURFACE ANCHOR FAMILY PROTEIN (polymer, Thiol state: not present), 181 monomers, 19350.55 Da Detail

METASAATVF AAGTTTTSVT VHKLLATDGD MDKIANELET GNYAGNKVGV LPANAKEIAG VMFVWTNTNN EIIDENGQTL GVNIDPQTFK LSGAMPATAM KKLTEAEGAK FNTANLPAAK YKIYEIHSLS TYVGEDGATL TGSKAVPIEI ELPLNDVVDA HVYPKNTEAK PKILEHHHHH H

Formula weight

19350.55 Da

Source organism

Streptococcus pneumoniae

Exptl. method

solution NMR

Refine. method

simulated annealing, torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.5 %, Completeness: 90.5 %, Completeness (bb): 91.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.5 % (1811 of 2000)	93.3 % (951 of 1019)	86.9 % (688 of 792)	91.0 % (172 of 189)
Backbone	91.3 % (977 of 1070)	91.6 % (336 of 367)	91.5 % (485 of 530)	90.2 % (156 of 173)
Sidechain	90.2 % (990 of 1098)	94.2 % (614 of 652)	83.7 % (360 of 430)	100.0 % (16 of 16)
Aromatic	48.4 % (62 of 128)	81.3 % (52 of 64)	14.3 % (9 of 63)	100.0 % (1 of 1)
Methyl	95.7 % (220 of 230)	95.7 % (110 of 115)	95.7 % (110 of 115)

1. DOMAIN OF A CELL WALL SURFACE ANCHOR FAMILY PROTEIN

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2, Details Buffer NaP 20mM pH 7.2

#	Name	Isotope labeling	Concentration
1	CELL_WALL_SURFACE_ANCHOR	[U-95% 15N]	0.5 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %
4	phosphate buffer	natural abundance	20 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2, Details Buffer NaP 20mM pH7.2

#	Name	Isotope labeling	Concentration
5	CELL_WALL_SURFACE_ANCHOR	natural abundance	0.9 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2, Details Buffer NaP 20mM pH 7.2

#	Name	Isotope labeling	Concentration
9	CELL_WALL_SURFACE_ANCHOR	[U-95% 13C; U-95% 15N]	0.4 mM
10	H2O	natural abundance	90 %
11	D2O	natural abundance	10 %
12	phosphate buffer	natural abundance	20 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.4 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: 0.25 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.4 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: 0.25 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.4 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: 0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.4 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	na	indirect	0.1013291

Referencing offset: 0.45 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L4O, Strand ID: A Detail

Heteronucl. T₁

150 T₁ values in 1 lists
Coherence Iz, Field strength (¹H) 600 MHz, Pressure 1 atm, Temperature 298 K, pH 7.2 Detail

Heteronucl. T₂

150 T₂ values in 1 lists
Coherence I(+,-), Field strength (¹H) 500 MHz, Pressure 1 atm, Temperature 298 K, pH 7.2 Detail

Heteronucl. NOE

150 NOE values in 1 lists
Value type relative intensities, Field strength (¹H) 500 MHz, Pressure 1 atm, Temperature 298 K, pH 7.2 Detail

Order parameters

150 S² values in 1 lists
Pressure 1 atm, Temperature 298 K, pH 7.2 Detail

Release date

2011-03-29

Citation

Structural and functional characterization of the Streptococcus pneumoniae RrgB pilus backbone D1 domain
Gentile, M., Melchiorre, S., Emolo, C., Moschioni, M., Gianfaldoni, C., Pancotto, L., Ferlenghi, I., Scarselli, M., Pansegrau, W., Veggi, D., Merola, M., Cantini, F., Ruggiero, P., Banci, L., Masignani, V.
J. Biol. Chem. (2011), 286, 14588-14597, PubMed 21367860 , DOI 10.1074/jbc.M110.202739 , Abstract

Related entities 1. DOMAIN OF A CELL WALL SURFACE ANCHOR FAMILY PROTEIN, : 1 : 2 : 2 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-1H NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2, Details Buffer NaP 20mM pH7.2

#	Name	Isotope labeling	Concentration
5	CELL_WALL_SURFACE_ANCHOR	natural abundance	0.9 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

2 2D 1H-1H TOCSY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2, Details Buffer NaP 20mM pH7.2

#	Name	Isotope labeling	Concentration
5	CELL_WALL_SURFACE_ANCHOR	natural abundance	0.9 mM
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %
8	phosphate buffer	natural abundance	20 mM

3 2D 1H-15N HSQC