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BMRB: 19646

2MHP

Solution structure of the major factor VIII binding region on von Willebrand factor

Authors

Shiltagh, N., Kirkpatrick, J., Cabrita, L., McKinnon, T., Thalassinos, K., Tuddenham, E., Hansen, F.

Assembly

major factor VIII binding region on von Willebrand factor

Entity

1. major factor VIII binding region on von Willebrand factor (polymer), 103 monomers, 11336.15 Da Detail

GAMGSCRPPM VKLVCPADNL RAEGLECTKT CQNYDLECMS MGCVSGCLCP PGMVRHENRC VALERCPCFH QGKEYAPGET VKIGCNTCVC RDRKWNCTDH VCD

Formula weight

11336.15 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.1 %, Completeness: 82.1 %, Completeness (bb): 75.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.1 % (917 of 1117)	87.9 % (514 of 585)	73.1 % (313 of 428)	86.5 % (90 of 104)
Backbone	75.5 % (456 of 604)	86.1 % (179 of 208)	65.0 % (195 of 300)	85.4 % (82 of 96)
Sidechain	90.3 % (548 of 607)	88.9 % (335 of 377)	92.3 % (205 of 222)	100.0 % (8 of 8)
Aromatic	100.0 % (50 of 50)	100.0 % (25 of 25)	100.0 % (24 of 24)	100.0 % (1 of 1)
Methyl	98.8 % (79 of 80)	97.5 % (39 of 40)	100.0 % (40 of 40)

1. VWF TIL-E

GAMGSCRPPM VKLVCPADNL RAEGLECTKT CQNYDLECMS MGCVSGCLCP PGMVRHENRC VALERCPCFH QGKEYAPGET VKIGCNTCVC RDRKWNCTDH VCD

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details Partially 13C-labelled sample for stereospecific methyl assignment

#	Name	Isotope labeling	Concentration
6	VWF TIL-E	[U-10% 13C]	300 (±100.0) mM
7	sodium phosphate	natural abundance	20 mM
8	sodium chloride	natural abundance	100 mM
9	H2O	natural abundance	90 %
10	D2O	natural abundance	10 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N sample for relaxation at 600 MHz

#	Name	Isotope labeling	Concentration
11	VWF TIL-E	[U-15N]	300 (±100.0) mM
12	sodium phosphate	natural abundance	20 mM
13	sodium chloride	natural abundance	100 mM
14	H2O	natural abundance	90 %
15	D2O	natural abundance	10 %

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for 13C NOESY at 700 MHz

#	Name	Isotope labeling	Concentration
16	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
17	sodium phosphate	natural abundance	20 mM
18	sodium chloride	natural abundance	100 mM
19	H2O	natural abundance	90 %
20	D2O	natural abundance	10 %

Sample #5

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N sample for relaxation dispersion at 500 and 700 MHz

#	Name	Isotope labeling	Concentration
21	VWF TIL-E	[U-15N]	300 (±100.0) mM
22	sodium phosphate	natural abundance	20 mM
23	sodium chloride	natural abundance	100 mM
24	H2O	natural abundance	90 %
25	D2O	natural abundance	10 %

Sample #6

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for isotropic splittings at 500 MHz

#	Name	Isotope labeling	Concentration
26	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
27	sodium phosphate	natural abundance	20 mM
28	sodium chloride	natural abundance	100 mM
29	H2O	natural abundance	90 %
30	D2O	natural abundance	10 %

Sample #7

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample in phage for aligned splittings at 500 MHz

#	Name	Isotope labeling	Concentration
31	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
32	sodium phosphate	natural abundance	20 mM
33	sodium chloride	natural abundance	100 mM
34	Pf1 phage	natural abundance	5 (±1.0) mg/mL
35	H2O	natural abundance	90 %
36	D2O	natural abundance	10 %

Sample #8

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample in PEG for aligned splittings at 500 MHz

#	Name	Isotope labeling	Concentration
37	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
38	sodium phosphate	natural abundance	20 mM
39	sodium chloride	natural abundance	100 mM
40	pentaethylene glycol dodecyl ether	natural abundance	2 (±0.2) % w/v
41	n-hexanol	natural abundance	50 (±5.0) mM
42	H2O	natural abundance	90 %
43	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.773 ppm	internal	indirect	0.2514495
¹H	water	protons	4.773 ppm	internal	direct	1.0
¹⁵N	water	protons	4.773 ppm	internal	indirect	0.1013291

Referencing offset: 0.0 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.773 ppm	internal	indirect	0.2514495
¹H	water	protons	4.773 ppm	internal	direct	1.0
¹⁵N	water	protons	4.773 ppm	internal	indirect	0.1013291

Referencing offset: 0.0 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.773 ppm	internal	indirect	0.2514495
¹H	water	protons	4.773 ppm	internal	direct	1.0
¹⁵N	water	protons	4.773 ppm	internal	indirect	0.1013291

Referencing offset: 0.07 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2MHP, Strand ID: A Detail

Release date

2014-04-08

Citation

Solution structure of the major factor VIII binding region on von Willebrand factor
Shiltagh, N., Kirkpatrick, J., Cabrita, L.D., McKinnon, T.A.J., Thalassinos, K., Tuddenham, E.G.D., Hansen, D.
Blood (2014), 123, 4143-4151, PubMed 24700780 , DOI 10.1182/blood-2013-07-517086 , Abstract

Related entities 1. major factor VIII binding region on von Willebrand factor, : 1 : 1 : 7 : 131 entities Detail

Interaction partners 1. major factor VIII binding region on von Willebrand factor, : 49 interactors Detail

More details for 49 interactors identified by 11 citations

Experiments performed 33 experiments Detail

1 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

2 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

3 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

4 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

5 3D 15N HSQC-NOESY-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

6 3D HN(CACO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

7 3D (H)CC(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

8 3D H(CCCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

9 3D H(C)CH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

10 2D constant-time 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details Partially 13C-labelled sample for stereospecific methyl assignment

#	Name	Isotope labeling	Concentration
6	VWF TIL-E	[U-10% 13C]	300 (±100.0) mM
7	sodium phosphate	natural abundance	20 mM
8	sodium chloride	natural abundance	100 mM
9	H2O	natural abundance	90 %
10	D2O	natural abundance	10 %

11 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

12 3D 1H-13C NOESY

Instrument

Bruker Avance III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for 13C NOESY at 700 MHz

#	Name	Isotope labeling	Concentration
16	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
17	sodium phosphate	natural abundance	20 mM
18	sodium chloride	natural abundance	100 mM
19	H2O	natural abundance	90 %
20	D2O	natural abundance	10 %

13 {1H}15N steady-state NOE

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N sample for relaxation at 600 MHz

#	Name	Isotope labeling	Concentration
11	VWF TIL-E	[U-15N]	300 (±100.0) mM
12	sodium phosphate	natural abundance	20 mM
13	sodium chloride	natural abundance	100 mM
14	H2O	natural abundance	90 %
15	D2O	natural abundance	10 %

14 15N R1rho relaxation

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N sample for relaxation at 600 MHz

#	Name	Isotope labeling	Concentration
11	VWF TIL-E	[U-15N]	300 (±100.0) mM
12	sodium phosphate	natural abundance	20 mM
13	sodium chloride	natural abundance	100 mM
14	H2O	natural abundance	90 %
15	D2O	natural abundance	10 %

15 15N R1 relaxation

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N sample for relaxation at 600 MHz

#	Name	Isotope labeling	Concentration
11	VWF TIL-E	[U-15N]	300 (±100.0) mM
12	sodium phosphate	natural abundance	20 mM
13	sodium chloride	natural abundance	100 mM
14	H2O	natural abundance	90 %
15	D2O	natural abundance	10 %

16 15N R2-CPMG relaxation dispersion

Instrument

Bruker Avance III - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N sample for relaxation dispersion at 500 and 700 MHz

#	Name	Isotope labeling	Concentration
21	VWF TIL-E	[U-15N]	300 (±100.0) mM
22	sodium phosphate	natural abundance	20 mM
23	sodium chloride	natural abundance	100 mM
24	H2O	natural abundance	90 %
25	D2O	natural abundance	10 %

17 15N R2-CPMG relaxation dispersion

Instrument

Bruker Avance III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 15N sample for relaxation dispersion at 500 and 700 MHz

#	Name	Isotope labeling	Concentration
21	VWF TIL-E	[U-15N]	300 (±100.0) mM
22	sodium phosphate	natural abundance	20 mM
23	sodium chloride	natural abundance	100 mM
24	H2O	natural abundance	90 %
25	D2O	natural abundance	10 %

18 2D IPAP-15N HSQC

Instrument

Bruker Avance III - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for isotropic splittings at 500 MHz

#	Name	Isotope labeling	Concentration
26	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
27	sodium phosphate	natural abundance	20 mM
28	sodium chloride	natural abundance	100 mM
29	H2O	natural abundance	90 %
30	D2O	natural abundance	10 %

19 2D IPAP-15N HSQC

Instrument

Bruker Avance III - 500 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample in phage for aligned splittings at 500 MHz

#	Name	Isotope labeling	Concentration
31	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
32	sodium phosphate	natural abundance	20 mM
33	sodium chloride	natural abundance	100 mM
34	Pf1 phage	natural abundance	5 (±1.0) mg/mL
35	H2O	natural abundance	90 %
36	D2O	natural abundance	10 %

20 2D IPAP-15N HSQC

Instrument

Bruker Avance III - 500 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample in PEG for aligned splittings at 500 MHz

#	Name	Isotope labeling	Concentration
37	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
38	sodium phosphate	natural abundance	20 mM
39	sodium chloride	natural abundance	100 mM
40	pentaethylene glycol dodecyl ether	natural abundance	2 (±0.2) % w/v
41	n-hexanol	natural abundance	50 (±5.0) mM
42	H2O	natural abundance	90 %
43	D2O	natural abundance	10 %

21 2D IPAP-E.COSY-15N HSQC

Instrument

Bruker Avance III - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for isotropic splittings at 500 MHz

#	Name	Isotope labeling	Concentration
26	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
27	sodium phosphate	natural abundance	20 mM
28	sodium chloride	natural abundance	100 mM
29	H2O	natural abundance	90 %
30	D2O	natural abundance	10 %

22 2D IPAP-E.COSY-15N HSQC

Instrument

Bruker Avance III - 500 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample in PEG for aligned splittings at 500 MHz

#	Name	Isotope labeling	Concentration
37	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
38	sodium phosphate	natural abundance	20 mM
39	sodium chloride	natural abundance	100 mM
40	pentaethylene glycol dodecyl ether	natural abundance	2 (±0.2) % w/v
41	n-hexanol	natural abundance	50 (±5.0) mM
42	H2O	natural abundance	90 %
43	D2O	natural abundance	10 %

23 3D IPAP-HNCO(J-CA)

Instrument

Bruker Avance III - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for isotropic splittings at 500 MHz

#	Name	Isotope labeling	Concentration
26	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
27	sodium phosphate	natural abundance	20 mM
28	sodium chloride	natural abundance	100 mM
29	H2O	natural abundance	90 %
30	D2O	natural abundance	10 %

24 3D IPAP-HNCO(J-CA)

Instrument

Bruker Avance III - 500 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample in PEG for aligned splittings at 500 MHz

#	Name	Isotope labeling	Concentration
37	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
38	sodium phosphate	natural abundance	20 mM
39	sodium chloride	natural abundance	100 mM
40	pentaethylene glycol dodecyl ether	natural abundance	2 (±0.2) % w/v
41	n-hexanol	natural abundance	50 (±5.0) mM
42	H2O	natural abundance	90 %
43	D2O	natural abundance	10 %

25 3D HN(CO)CA(J-CB)

Instrument

Bruker Avance III - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for isotropic splittings at 500 MHz

#	Name	Isotope labeling	Concentration
26	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
27	sodium phosphate	natural abundance	20 mM
28	sodium chloride	natural abundance	100 mM
29	H2O	natural abundance	90 %
30	D2O	natural abundance	10 %

26 3D HN(CO)CA(J-CB)

Instrument

Bruker Avance III - 500 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample in PEG for aligned splittings at 500 MHz

#	Name	Isotope labeling	Concentration
37	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
38	sodium phosphate	natural abundance	20 mM
39	sodium chloride	natural abundance	100 mM
40	pentaethylene glycol dodecyl ether	natural abundance	2 (±0.2) % w/v
41	n-hexanol	natural abundance	50 (±5.0) mM
42	H2O	natural abundance	90 %
43	D2O	natural abundance	10 %

27 3D IPAP-(HA)CA(CO)NH

Instrument

Bruker Avance III - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for isotropic splittings at 500 MHz

#	Name	Isotope labeling	Concentration
26	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
27	sodium phosphate	natural abundance	20 mM
28	sodium chloride	natural abundance	100 mM
29	H2O	natural abundance	90 %
30	D2O	natural abundance	10 %

28 3D IPAP-(HA)CA(CO)NH

Instrument

Bruker Avance III - 500 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample in PEG for aligned splittings at 500 MHz

#	Name	Isotope labeling	Concentration
37	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
38	sodium phosphate	natural abundance	20 mM
39	sodium chloride	natural abundance	100 mM
40	pentaethylene glycol dodecyl ether	natural abundance	2 (±0.2) % w/v
41	n-hexanol	natural abundance	50 (±5.0) mM
42	H2O	natural abundance	90 %
43	D2O	natural abundance	10 %

29 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

30 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

31 2D constant-time 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for assignment and 15N-NOESY at 600 MHz

#	Name	Isotope labeling	Concentration
1	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	H2O	natural abundance	90 %
5	D2O	natural abundance	10 %

32 2D 1H-13C HSQC

Instrument

Bruker Avance III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for 13C NOESY at 700 MHz

#	Name	Isotope labeling	Concentration
16	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
17	sodium phosphate	natural abundance	20 mM
18	sodium chloride	natural abundance	100 mM
19	H2O	natural abundance	90 %
20	D2O	natural abundance	10 %

33 2D constant-time 1H-13C HSQC

Instrument

Bruker Avance III - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 13C/15N sample for 13C NOESY at 700 MHz

#	Name	Isotope labeling	Concentration
16	VWF TIL-E	[U-13C; U-15N]	300 (±100.0) mM
17	sodium phosphate	natural abundance	20 mM
18	sodium chloride	natural abundance	100 mM
19	H2O	natural abundance	90 %
20	D2O	natural abundance	10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_19646_2mhp.nef
Input source #2: Coordindates	2mhp.cif
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)
A:6:CYS:SG	A:47:CYS:SG	unknown	oxidized, CA 54.413, CB 41.276 ppm	2.02
A:15:CYS:SG	A:43:CYS:SG	oxidized, CA 56.014, CB 40.082 ppm	oxidized, CB 38.6 ppm	2.023
A:27:CYS:SG	A:38:CYS:SG	unknown	unknown	2.019
A:31:CYS:SG	A:66:CYS:SG	oxidized, CA 57.48, CB 36.316 ppm	oxidized, CA 55.125, CB 37.198 ppm	2.014
A:49:CYS:SG	A:60:CYS:SG	oxidized, CA 54.09, CB 36.633 ppm	oxidized, CA 53.98, CB 40.976 ppm	2.02
A:68:CYS:SG	A:90:CYS:SG	oxidized, CA 56.386, CB 42.435 ppm	oxidized, CA 54.727, CB 36.915 ppm	2.004
A:85:CYS:SG	A:102:CYS:SG	oxidized, CA 58.558, CB 37.971 ppm	oxidized, CA 52.964, CB 37.591 ppm	2.021
A:88:CYS:SG	A:97:CYS:SG	oxidized, CA 54.867, CB 50.459 ppm	oxidized, CA 55.808, CB 47.903 ppm	2.024

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--------40--------50--------60--------70--------80--------90-------100
GAMGSCRPPMVKLVCPADNLRAEGLECTKTCQNYDLECMSMGCVSGCLCPPGMVRHENRCVALERCPCFHQGKEYAPGETVKIGCNTCVCRDRKWNCTDH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GAMGSCRPPMVKLVCPADNLRAEGLECTKTCQNYDLECMSMGCVSGCLCPPGMVRHENRCVALERCPCFHQGKEYAPGETVKIGCNTCVCRDRKWNCTDH

---
VCD
|||
VCD

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	103	0	0	100.0

Content subtype: combined_19646_2mhp.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	8		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	873		91.3 (chain: A, length: 103)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1708 (1)	noe	88.3 (chain: A, length: 103)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	135 (135)	.	82.5 (chain: A, length: 103)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	313 (313)	.	63.1 (chain: A, length: 103)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 103, Sequence coverage: 91.3%
- Total number of assignments
  - ¹H chemical shifts: 501
  - ¹³C chemical shifts: 287
  - ¹⁵N chemical shifts: 85
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	585	501	85.6
¹³C chemical shifts	428	287	67.1
¹⁵N chemical shifts	111	85	76.6

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 103, Sequence coverage: 88.3%
- Total number of restraints: 1708
- Weight of restraints: 1.0 (1708)
- Potential type of restraints: square-well-parabolic (1708)
- Range of distance target values: 2.5, 5.85 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- 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: A, Chain length: 103, Sequence coverage: 82.5%
- Total number of restraints: 135
- Total number of restraints per polymer type: 135
- Weight of restraints: 1.0 (135)
- Potential type of restraints: square-well-parabolic (135)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 103, Sequence coverage: 63.1%
- Total number of restraints: 313
- Potential type of restraints: undefined (313)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords factor VIII, von Willebrand factor

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	208	174	83.7
¹³C chemical shifts	206	90	43.7
¹⁵N chemical shifts	96	77	80.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	377	327	86.7
¹³C chemical shifts	222	197	88.7
¹⁵N chemical shifts	15	8	53.3

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Found 1 Document (0.834 seconds)

BMRB: 19646

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. major factor VIII binding region on von Willebrand factor, : 1 : 1 : 7 : 131 entities Detail

Interaction partners 1. major factor VIII binding region on von Willebrand factor, : 49 interactors Detail

Experiments performed 33 experiments Detail

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