BMRBj - BMREntryMaster

Found 1 Document (2.275 seconds)

BMRB: 16841

3MQL

Chemical Shift Assignments of Fibronectin 6FnI1-2FnII7FnI

Authors

Erat, M.C., Campbell, I.D., Vakonakis, I.

Assembly

Fibronectin 6FnI1-2FnII7FnI

Entity

1. QUAD (polymer, Thiol state: all disulfide bound), 211 monomers, 23736.04 Da Detail

YGDCVTDSGV VYSVGMQWLK TQGNKQMLCT CLGNGVSCQE TAVTQTYGGN SNGEPCVLPF TYNGRTFYSC TTEGRQDGHL WCSTTSNYEQ DQKYSFCTDH TVLVQTRGGN SNGALCHFPF LYNNHNYTDC TSEGRRDNMK WCGTTQNYDA DQKFGFCPMA AHEEICTTNE GVMYRIGDQW DKQHDMGHMM RCTCVGNGRG EWTCIAYSQL R

2. NAG (non-polymer, Thiol state: not present), 221.208 Da

Total weight

23957.246 Da

Max. entity weight

23736.04 Da

Entity Connection

disulfide 8 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	1:CYS31:SG
2	disulfide	sing	1:CYS29:SG	1:CYS38:SG
3	disulfide	sing	1:CYS56:SG	1:CYS82:SG
4	disulfide	sing	1:CYS70:SG	1:CYS97:SG
5	disulfide	sing	1:CYS116:SG	1:CYS142:SG
6	disulfide	sing	1:CYS130:SG	1:CYS157:SG
7	disulfide	sing	1:CYS166:SG	1:CYS194:SG
8	disulfide	sing	1:CYS166:SG	1:CYS194:SG

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.6 %, Completeness: 68.4 %, Completeness (bb): 79.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	68.4 % (1603 of 2345)	72.3 % (874 of 1209)	60.2 % (539 of 895)	78.8 % (190 of 241)
Backbone	79.7 % (1003 of 1258)	92.1 % (407 of 442)	66.8 % (407 of 609)	91.3 % (189 of 207)
Sidechain	61.1 % (779 of 1274)	60.9 % (467 of 767)	65.8 % (311 of 473)	2.9 % (1 of 34)
Aromatic	7.1 % (18 of 254)	7.9 % (10 of 127)	6.6 % (8 of 122)	0.0 % (0 of 5)
Methyl	86.7 % (130 of 150)	86.7 % (65 of 75)	86.7 % (65 of 75)

1. QUAD

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	QUAD	[U-15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium azide	natural abundance	0.02 %
4	DSS	natural abundance	0.1 mM
5	H2O	natural abundance	95 %
6	D2O	[U-100% 2H]	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
7	QUAD	[U-13C; U-15N]	1 mM
8	sodium phosphate	natural abundance	20 mM
9	sodium azide	natural abundance	0.02 %
10	DSS	natural abundance	0.1 mM
11	H2O	natural abundance	95 %
12	D2O	[U-100% 2H]	5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
13	QUAD	[U-13C; U-15N]	1 mM
14	sodium phosphate	natural abundance	20 mM
15	sodium azide	natural abundance	0.02 %
16	DSS	natural abundance	0.1 mM
17	D2O	[U-100% 2H]	100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.29 ppm, Outliers: 6 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.29 ppm, Outliers: 6 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.08 ppm, Outliers: 2 Detail

Release date

2010-09-07

Citation

Implications for collagen binding from the crystallographic structure of fibronectin 6FnI1-2FnII7FnI
Erat, M.C., Schwarz-Linek, U., Pickford, A.R., Farndale, R.W., Campbell, I.D., Vakonakis, I.
J. Biol. Chem. (2010), 285, 33764-33770, PubMed 20739283 , DOI 10.1074/jbc.M110.139394 , Abstract

Related entities 1. QUAD, : 1 : 3 : 14 entities Detail

Interaction partners 1. QUAD, : 91 interactors Detail

More details for 91 interactors identified by 50 citations

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

GE OMEGA - 950 MHz Oxford supercon magnets, home built consoles controlled by GE Omega computers

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	QUAD	[U-15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium azide	natural abundance	0.02 %
4	DSS	natural abundance	0.1 mM
5	H2O	natural abundance	95 %
6	D2O	[U-100% 2H]	5 %

2 CACONH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
7	QUAD	[U-13C; U-15N]	1 mM
8	sodium phosphate	natural abundance	20 mM
9	sodium azide	natural abundance	0.02 %
10	DSS	natural abundance	0.1 mM
11	H2O	natural abundance	95 %
12	D2O	[U-100% 2H]	5 %

3 CBCACONH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
7	QUAD	[U-13C; U-15N]	1 mM
8	sodium phosphate	natural abundance	20 mM
9	sodium azide	natural abundance	0.02 %
10	DSS	natural abundance	0.1 mM
11	H2O	natural abundance	95 %
12	D2O	[U-100% 2H]	5 %

4 C(CCO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
7	QUAD	[U-13C; U-15N]	1 mM
8	sodium phosphate	natural abundance	20 mM
9	sodium azide	natural abundance	0.02 %
10	DSS	natural abundance	0.1 mM
11	H2O	natural abundance	95 %
12	D2O	[U-100% 2H]	5 %

5 H(CCCO)NH

Instrument

GE OMEGA - 500 MHz Oxford supercon magnets, home built consoles controlled by GE Omega computers

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
7	QUAD	[U-13C; U-15N]	1 mM
8	sodium phosphate	natural abundance	20 mM
9	sodium azide	natural abundance	0.02 %
10	DSS	natural abundance	0.1 mM
11	H2O	natural abundance	95 %
12	D2O	[U-100% 2H]	5 %

6 HCCH-COSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
13	QUAD	[U-13C; U-15N]	1 mM
14	sodium phosphate	natural abundance	20 mM
15	sodium azide	natural abundance	0.02 %
16	DSS	natural abundance	0.1 mM
17	D2O	[U-100% 2H]	100 %

7 HBCBCGCDHD

Instrument

GE OMEGA - 500 MHz Oxford supercon magnets, home built consoles controlled by GE Omega computers

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
13	QUAD	[U-13C; U-15N]	1 mM
14	sodium phosphate	natural abundance	20 mM
15	sodium azide	natural abundance	0.02 %
16	DSS	natural abundance	0.1 mM
17	D2O	[U-100% 2H]	100 %

8 HBCBCGCDCEHE

Instrument

GE OMEGA - 500 MHz Oxford supercon magnets, home built consoles controlled by GE Omega computers

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
13	QUAD	[U-13C; U-15N]	1 mM
14	sodium phosphate	natural abundance	20 mM
15	sodium azide	natural abundance	0.02 %
16	DSS	natural abundance	0.1 mM
17	D2O	[U-100% 2H]	100 %

9 HBHACONH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
7	QUAD	[U-13C; U-15N]	1 mM
8	sodium phosphate	natural abundance	20 mM
9	sodium azide	natural abundance	0.02 %
10	DSS	natural abundance	0.1 mM
11	H2O	natural abundance	95 %
12	D2O	[U-100% 2H]	5 %

10 3D 1H-15N TOCSY

Instrument

GE OMEGA - 950 MHz Oxford supercon magnets, home built consoles controlled by GE Omega computers

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	QUAD	[U-15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium azide	natural abundance	0.02 %
4	DSS	natural abundance	0.1 mM
5	H2O	natural abundance	95 %
6	D2O	[U-100% 2H]	5 %

11 4D HC/HC NOESY

Instrument

GE OMEGA - 500 MHz Oxford supercon magnets, home built consoles controlled by GE Omega computers

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
13	QUAD	[U-13C; U-15N]	1 mM
14	sodium phosphate	natural abundance	20 mM
15	sodium azide	natural abundance	0.02 %
16	DSS	natural abundance	0.1 mM
17	D2O	[U-100% 2H]	100 %

12 3D 1H-15N NOESY

Instrument

GE OMEGA - 950 MHz Oxford supercon magnets, home built consoles controlled by GE Omega computers

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	QUAD	[U-15N]	1 mM
2	sodium phosphate	natural abundance	20 mM
3	sodium azide	natural abundance	0.02 %
4	DSS	natural abundance	0.1 mM
5	H2O	natural abundance	95 %
6	D2O	[U-100% 2H]	5 %

13 2D 1H-13C HSQC

Instrument

GE OMEGA - 950 MHz Oxford supercon magnets, home built consoles controlled by GE Omega computers

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2

#	Name	Isotope labeling	Concentration
7	QUAD	[U-13C; U-15N]	1 mM
8	sodium phosphate	natural abundance	20 mM
9	sodium azide	natural abundance	0.02 %
10	DSS	natural abundance	0.1 mM
11	H2O	natural abundance	95 %
12	D2O	[U-100% 2H]	5 %

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr16841_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:4:CYS:SG	1:31:CYS:SG	oxidized, CA 57.66, CB 43.49 ppm	oxidized, CA 54.45, CB 38.35 ppm	n/a
1:29:CYS:SG	1:38:CYS:SG	oxidized, CA 54.98, CB 45.7 ppm	oxidized, CA 55.48, CB 49.37 ppm	n/a
1:56:CYS:SG	1:82:CYS:SG	oxidized, CA 53.36, CB 36.93 ppm	oxidized, CA 53.15, CB 43.14 ppm	n/a
1:70:CYS:SG	1:97:CYS:SG	oxidized, CA 59.03, CB 46.78 ppm	oxidized, CA 53.29, CB 45.69 ppm	n/a
1:116:CYS:SG	1:142:CYS:SG	oxidized, CA 54.39, CB 38.45 ppm	oxidized, CA 52.6, CB 42.7 ppm	n/a
1:130:CYS:SG	1:157:CYS:SG	oxidized, CA 59.84, CB 48.77 ppm	oxidized, CA 54.9, CB 43.23 ppm	n/a
1:166:CYS:SG	1:194:CYS:SG	oxidized, CA 56.46, CB 44.69 ppm	oxidized, CA 55.19, CB 37.17 ppm	n/a
1:166:CYS:SG	1:194:CYS:SG	oxidized, CA 56.46, CB 44.69 ppm	oxidized, CA 55.19, CB 37.17 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr16841_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1669		96.7 (chain: 1, length: 211)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 211, Sequence coverage: 96.7%
- Total number of assignments
  - ¹H chemical shifts: 985
  - ¹³C chemical shifts: 498
  - ¹⁵N chemical shifts: 186
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1209	853	70.6
¹³C chemical shifts	895	498	55.6
¹⁵N chemical shifts	250	186	74.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	442	404	91.4
¹³C chemical shifts	422	201	47.6
¹⁵N chemical shifts	207	186	89.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	767	449	58.5
¹³C chemical shifts	473	297	62.8
¹⁵N chemical shifts	43	0	0.0

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Found 1 Document (2.275 seconds)

BMRB: 16841

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. QUAD, : 1 : 3 : 14 entities Detail

Interaction partners 1. QUAD, : 91 interactors Detail

Experiments performed 13 experiments Detail

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Chemical shift validation 4 contents Detail