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BMRB: 30061

5J6Z

Structure of anastellin bound to beta-strands A and B from the third type III domain of fibronectin

Authors

Stine, J.M., Briknarova, K.

Assembly

Fibronectin, Anastellin

Entity

1. Fibronectin, Anastellin, entity 1 (polymer, Thiol state: not present), 30 monomers, 3208.402 Da Detail

GSQTTAPDAP PDPTVDQVDD TSIVVRWSRP

2. Fibronectin, Anastellin, entity 2 (polymer, Thiol state: not present), 89 monomers, 10155.24 Da Detail

MRGSNAPQPS HISKYILRWR PKNSVGRWKE ATIPGHLNSY TIKGLKPGVV YEGQLISIQQ YGHQEVTRFD FTTTSTSTPG SRSHHHHHH

Total weight

13363.643 Da

Max. entity weight

10155.24 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 81.5 %, Completeness: 78.3 %, Completeness (bb): 75.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	78.3 % (1070 of 1366)	78.4 % (558 of 712)	79.2 % (422 of 533)	74.4 % (90 of 121)
Backbone	75.9 % (525 of 692)	74.6 % (176 of 236)	78.2 % (272 of 348)	71.3 % (77 of 108)
Sidechain	80.9 % (634 of 784)	80.3 % (382 of 476)	81.0 % (239 of 295)	100.0 % (13 of 13)
Aromatic	70.2 % (87 of 124)	74.2 % (46 of 62)	64.4 % (38 of 59)	100.0 % (3 of 3)
Methyl	88.9 % (96 of 108)	88.9 % (48 of 54)	88.9 % (48 of 54)

1. entity 1

GSQTTAPDAP PDPTVDQVDD TSIVVRWSRP

2. entity 2

MRGSNAPQPS HISKYILRWR PKNSVGRWKE ATIPGHLNSY TIKGLKPGVV YEGQLISIQQ YGHQEVTRFD FTTTSTSTPG SRSHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 100000 Pa, Temperature 298 K, pH 7.5, Details 0.6 mM [U-99% 13C; U-99% 15N] AB, 0.6 mM anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 100000 Pa, Temperature 298 K, pH 7.5, Details 0.6 mM AB, 0.6 mM [U-99% 13C; U-99% 15N] anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 100000 Pa, Temperature 298 K, pH 7.5, Details 0.6 mM [U-99% 15N] AB, 0.6 mM anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
13	AB	[U-99% 15N]	0.6 mM
14	anastellin	natural abundance	0.6 mM
15	potassium chloride	natural abundance	2.7 mM
16	potassium phosphate	natural abundance	1.8 mM
17	sodium chloride	natural abundance	140 mM
18	sodium phosphate	natural abundance	10 mM

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 100000 Pa, Temperature 298 K, pH 7.5, Details 0.6 mM AB, 0.6 mM [U-99% 15N] anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
19	AB	natural abundance	0.6 mM
20	anastellin	[U-99% 15N]	0.6 mM
21	potassium chloride	natural abundance	2.7 mM
22	potassium phosphate	natural abundance	1.8 mM
23	sodium chloride	natural abundance	140 mM
24	sodium phosphate	natural abundance	10 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.755 ppm	internal	indirect	0.2514495
¹H	water	protons	4.755 ppm	internal	direct	1.0
¹⁵N	water	protons	4.755 ppm	internal	indirect	0.1013291

Referencing offset: -0.12 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.755 ppm	internal	indirect	0.2514495
¹H	water	protons	4.755 ppm	internal	direct	1.0
¹⁵N	water	protons	4.755 ppm	internal	indirect	0.1013291

Referencing offset: -0.12 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.755 ppm	internal	indirect	0.2514495
¹H	water	protons	4.755 ppm	internal	direct	1.0
¹⁵N	water	protons	4.755 ppm	internal	indirect	0.1013291

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.755 ppm	internal	indirect	0.2514495
¹H	water	protons	4.755 ppm	internal	direct	1.0
¹⁵N	water	protons	4.755 ppm	internal	indirect	0.1013291

Referencing offset: 0.7 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 19 models in PDB: 5J6Z, Strand ID: A, B Detail

Release date

2016-04-07

Citation

The Interaction between the Third Type III Domain from Fibronectin and Anastellin Involves β-Strand Exchange
Stine, J.M., Ahl, G.J.H., Schlenker, C., Rusnac, D.V., Briknarova, K.
Biochemistry (2017), 56, 4667-4675, PubMed 28820240 , DOI 10.1021/acs.biochem.7b00633 , Abstract

Related entities 1. Fibronectin, Anastellin, entity 1, : 1 : 8 : 38 entities Detail

Related entities 2. Fibronectin, Anastellin, entity 2, : 1 : 20 entities Detail

Interaction partners 1. Fibronectin, Anastellin, entity 1, : 6 interactors Detail

More details for 6 interactors identified by 2 citations

Experiments performed 43 experiments Detail

1 2D 1H-15N HSQC

Instrument

Agilent NMR system - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 100000 Pa, Temperature 298 K, pH 7.5, Details 0.6 mM [U-99% 13C; U-99% 15N] AB, 0.6 mM anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

3 2D 1H-13C HSQC aromatic

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

4 3D HNCACB

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

5 3D C(CO)NH

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

6 3D H(CCO)NH

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

7 3D HNCO

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

8 3D HN(CA)CO

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

9 3D CCH-TOCSY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

10 3D HCCH-TOCSY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

11 3D 1H-13C NOESY aliphatic

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

12 3D 13C/15N-filtered, 13C(aliphatic)-edited NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

13 2D 13C/15N-filtered, 13C(aliphatic)-selected NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

14 3D 13C/15N-filtered, 15N-edited NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

15 2D 13C,15N-filtered, 15N-selected NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AB	[U-99% 13C; U-99% 15N]	0.6 mM
2	anastellin	natural abundance	0.6 mM
3	potassium chloride	natural abundance	2.7 mM
4	potassium phosphate	natural abundance	1.8 mM
5	sodium chloride	natural abundance	140 mM
6	sodium phosphate	natural abundance	10 mM

16 2D 1H-15N HSQC

Instrument

Agilent NMR system - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 100000 Pa, Temperature 298 K, pH 7.5, Details 0.6 mM AB, 0.6 mM [U-99% 13C; U-99% 15N] anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

17 2D 1H-13C HSQC aliphatic

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

18 2D 1H-13C HSQC aromatic

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

19 3D HNCACB

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

20 3D CBCA(CO)NH

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

21 3D C(CO)NH

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

22 3D H(CCO)NH

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

23 3D HNCO

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

24 3D HN(CA)CO

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

25 3D CCH-TOCSY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

26 3D HCCH-TOCSY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

27 3D 1H-13C NOESY aliphatic

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

28 3D 1H-13C NOESY aromatic

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

29 2D HBCB(CGCD)HD

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

30 3D 13C/15N-filtered, 13C(aliphatic)-edited NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

31 2D 13C/15N-filtered, 13C(aliphatic)-selected NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

32 3D 13C/15N-filtered, 13C(aromatic)-edited NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

33 2D 13C/15N-filtered, 13C(aromatic)-selected NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

34 3D 13C/15N-filtered, 15N-edited NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

35 2D 13C/15N-filtered, 15N-selected NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
7	AB	natural abundance	0.6 mM
8	anastellin	[U-99% 13C; U-99% 15N]	0.6 mM
9	potassium chloride	natural abundance	2.7 mM
10	potassium phosphate	natural abundance	1.8 mM
11	sodium chloride	natural abundance	140 mM
12	sodium phosphate	natural abundance	10 mM

36 2D 1H-15N HSQC

Instrument

Agilent NMR system - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 100000 Pa, Temperature 298 K, pH 7.5, Details 0.6 mM [U-99% 15N] AB, 0.6 mM anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
13	AB	[U-99% 15N]	0.6 mM
14	anastellin	natural abundance	0.6 mM
15	potassium chloride	natural abundance	2.7 mM
16	potassium phosphate	natural abundance	1.8 mM
17	sodium chloride	natural abundance	140 mM
18	sodium phosphate	natural abundance	10 mM

37 3D 1H-15N NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
13	AB	[U-99% 15N]	0.6 mM
14	anastellin	natural abundance	0.6 mM
15	potassium chloride	natural abundance	2.7 mM
16	potassium phosphate	natural abundance	1.8 mM
17	sodium chloride	natural abundance	140 mM
18	sodium phosphate	natural abundance	10 mM

38 3D 1H-15N TOCSY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
13	AB	[U-99% 15N]	0.6 mM
14	anastellin	natural abundance	0.6 mM
15	potassium chloride	natural abundance	2.7 mM
16	potassium phosphate	natural abundance	1.8 mM
17	sodium chloride	natural abundance	140 mM
18	sodium phosphate	natural abundance	10 mM

39 2D DQF-COSY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
13	AB	[U-99% 15N]	0.6 mM
14	anastellin	natural abundance	0.6 mM
15	potassium chloride	natural abundance	2.7 mM
16	potassium phosphate	natural abundance	1.8 mM
17	sodium chloride	natural abundance	140 mM
18	sodium phosphate	natural abundance	10 mM

40 2D TOCSY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
13	AB	[U-99% 15N]	0.6 mM
14	anastellin	natural abundance	0.6 mM
15	potassium chloride	natural abundance	2.7 mM
16	potassium phosphate	natural abundance	1.8 mM
17	sodium chloride	natural abundance	140 mM
18	sodium phosphate	natural abundance	10 mM

41 2D 1H-15N HSQC

Instrument

Agilent NMR system - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 100000 Pa, Temperature 298 K, pH 7.5, Details 0.6 mM AB, 0.6 mM [U-99% 15N] anastellin, 10 mM sodium phosphate, 1.8 mM potassium phosphate, 140 mM sodium chloride, 2.7 mM potassium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
19	AB	natural abundance	0.6 mM
20	anastellin	[U-99% 15N]	0.6 mM
21	potassium chloride	natural abundance	2.7 mM
22	potassium phosphate	natural abundance	1.8 mM
23	sodium chloride	natural abundance	140 mM
24	sodium phosphate	natural abundance	10 mM

42 3D 1H-15N NOESY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
19	AB	natural abundance	0.6 mM
20	anastellin	[U-99% 15N]	0.6 mM
21	potassium chloride	natural abundance	2.7 mM
22	potassium phosphate	natural abundance	1.8 mM
23	sodium chloride	natural abundance	140 mM
24	sodium phosphate	natural abundance	10 mM

43 3D 1H-15N TOCSY

Instrument

Agilent NMR system - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
19	AB	natural abundance	0.6 mM
20	anastellin	[U-99% 15N]	0.6 mM
21	potassium chloride	natural abundance	2.7 mM
22	potassium phosphate	natural abundance	1.8 mM
23	sodium chloride	natural abundance	140 mM
24	sodium phosphate	natural abundance	10 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30061_5j6z.nef
Input source #2: Coordindates	5j6z.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30
GSQTTAPDAPPDPTVDQVDDTSIVVRWSRP
||||||||||||||||||||||||||||||
GSQTTAPDAPPDPTVDQVDDTSIVVRWSRP

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

--------40--------50--------60--------70--------80--------90-------100-------110---------
MRGSNAPQPSHISKYILRWRPKNSVGRWKEATIPGHLNSYTIKGLKPGVVYEGQLISIQQYGHQEVTRFDFTTTSTSTPGSRSHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MRGSNAPQPSHISKYILRWRPKNSVGRWKEATIPGHLNSYTIKGLKPGVVYEGQLISIQQYGHQEVTRFDFTTTSTSTPGSRSHHHHHH
--------10--------20--------30--------40--------50--------60--------70--------80---------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	30	0	0	100.0
B	B	89	0	0	100.0

Content subtype: combined_30061_5j6z.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1064		93.3 (chain: A, length: 30), 75.3 (chain: B, length: 89)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	3246 (1)	noe	66.7 (chain: A, length: 30), 74.2 (chain: B, length: 89)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	98 (98)	.	65.2 (chain: B, length: 89)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 93.3%
  - Entity_assembly_ID: B, Chain length: 89, Sequence coverage: 75.3%
- Total number of assignments
  - ¹H chemical shifts: 555
  - ¹³C chemical shifts: 418
  - ¹⁵N chemical shifts: 91
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- 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: A
  - Chain_ID: B

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 30, Sequence coverage: 66.7%
  - Entity_assembly_ID: B, Chain length: 89, Sequence coverage: 74.2%
- Total number of restraints: 3211
- Weight of restraints: 1.0 (3211)
- Potential type of restraints: square-well-parabolic (3211)
- Range of distance target values: 1.32, 6.92 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 89, Sequence coverage: 65.2%
- Total number of restraints: 98
- Total number of restraints per polymer type: 98
- Weight of restraints: 1.0 (98)
- Potential type of restraints: square-well-parabolic (98)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: B

Keywords extracellular matrix protein

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	163	141	86.5
¹³C chemical shifts	125	111	88.8
¹⁵N chemical shifts	30	22	73.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	56	46	82.1
¹³C chemical shifts	60	50	83.3
¹⁵N chemical shifts	25	18	72.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	549	414	75.4
¹³C chemical shifts	408	307	75.2
¹⁵N chemical shifts	99	69	69.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	180	129	71.7
¹³C chemical shifts	178	131	73.6
¹⁵N chemical shifts	83	57	68.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	369	285	77.2
¹³C chemical shifts	230	176	76.5
¹⁵N chemical shifts	16	12	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	56	40	71.4
¹³C chemical shifts	54	33	61.1
¹⁵N chemical shifts	2	2	100.0

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Found 1 Document (0.953 seconds)

BMRB: 30061

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Sample #2

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Fibronectin, Anastellin, entity 1, : 1 : 8 : 38 entities Detail

Related entities 2. Fibronectin, Anastellin, entity 2, : 1 : 20 entities Detail

Interaction partners 1. Fibronectin, Anastellin, entity 1, : 6 interactors Detail

Experiments performed 43 experiments Detail

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