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BMRB: 15874

2K6N

Solution Structure of Human Supervillin Headpiece, Minimized Average

Authors

Brown, J.W., Didem, V., McKnight, C.

Assembly

Supervillin Headpiece

Entity

1. Supervillin Headpiece (polymer, Thiol state: all free), 67 monomers, 7698.964 Da Detail

MLAKLCKTIY PLADLLARPL PEGVDPLKLE IYLTDEDFEF ALDMTRDEYN ALPAWKQVNL KKAKGLF

Formula weight

7698.964 Da

Source organism

Exptl. method

Refine. method

DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 92.5 %, Completeness: 73.7 %, Completeness (bb): 75.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	73.7 % (607 of 824)	82.3 % (354 of 430)	59.1 % (194 of 328)	89.4 % (59 of 66)
Backbone	75.8 % (297 of 392)	90.8 % (119 of 131)	61.8 % (123 of 199)	88.7 % (55 of 62)
Sidechain	74.4 % (370 of 497)	78.6 % (235 of 299)	67.5 % (131 of 194)	100.0 % (4 of 4)
Aromatic	33.3 % (22 of 66)	63.6 % (21 of 33)	0.0 % (0 of 32)	100.0 % (1 of 1)
Methyl	87.5 % (77 of 88)	88.6 % (39 of 44)	86.4 % (38 of 44)

1. Supervillin Headpiece

MLAKLCKTIY PLADLLARPL PEGVDPLKLE IYLTDEDFEF ALDMTRDEYN ALPAWKQVNL KKAKGLF

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Supervillin Headpiece	[U-13C; U-15N]		1.3-2.5 mM
2	DTT	natural abundance		4 mM
3	TMSP	natural abundance		500 uM
4	sodium chloride	natural abundance		100 mM
5	sodium phosphate	natural abundance		20 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	Supervillin Headpiece	[U-15N]		1.3-2.5 mM
7	DTT	natural abundance		4 mM
8	TMSP	natural abundance		500 uM
9	sodium chloride	natural abundance		100 mM
10	sodium phosphate	natural abundance		20 mM

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
11	Supervillin Headpiece	[U-10% 13C]		1.3-2.5 mM
12	DTT	natural abundance		4 mM
13	TMSP	natural abundance		500 uM
14	sodium chloride	natural abundance		100 mM
15	sodium phosphate	natural abundance		20 mM

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
16	Supervillin Headpiece	[U-13C]		1.3-2.5 mM
17	DTT	natural abundance		4 mM
18	TMSP	natural abundance		500 uM
19	sodium chloride	natural abundance		100 mM
20	sodium phosphate	natural abundance		20 mM

Sample #5

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
21	Supervillin Headpiece	natural abundance		1.3-2.5 mM
22	DTT	natural abundance		4 mM
23	TMSP	natural abundance		500 uM
24	sodium chloride	natural abundance		100 mM
25	sodium phosphate	natural abundance		20 mM

Protein Blocks Logo

Calculated from 1 models in PDB: 2K6N, Strand ID: A Detail

Release date

2009-09-02

Citation

How to arm a supervillin: designing F-actin binding activity into supervillin headpiece
Brown, J.W., Vardar-Ulu, D., McKnight, C.
J. Mol. Biol. (2009), 393, 608-618, PubMed 19683541 , DOI 10.1016/j.jmb.2009.08.018 , Abstract

Related entities 1. Supervillin Headpiece, : 1 : 1 : 3 : 80 entities Detail

Interaction partners 1. Supervillin Headpiece, : 61 interactors Detail

More details for 61 interactors identified by 12 citations

Experiments performed 17 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	Supervillin Headpiece	[U-15N]		1.3-2.5 mM
7	DTT	natural abundance		4 mM
8	TMSP	natural abundance		500 uM
9	sodium chloride	natural abundance		100 mM
10	sodium phosphate	natural abundance		20 mM

2 2D 1H-13C HSQC

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
16	Supervillin Headpiece	[U-13C]		1.3-2.5 mM
17	DTT	natural abundance		4 mM
18	TMSP	natural abundance		500 uM
19	sodium chloride	natural abundance		100 mM
20	sodium phosphate	natural abundance		20 mM

3 2D 1H-1H TOCSY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
21	Supervillin Headpiece	natural abundance		1.3-2.5 mM
22	DTT	natural abundance		4 mM
23	TMSP	natural abundance		500 uM
24	sodium chloride	natural abundance		100 mM
25	sodium phosphate	natural abundance		20 mM

4 2D 1H-1H COSY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
21	Supervillin Headpiece	natural abundance		1.3-2.5 mM
22	DTT	natural abundance		4 mM
23	TMSP	natural abundance		500 uM
24	sodium chloride	natural abundance		100 mM
25	sodium phosphate	natural abundance		20 mM

5 3D HNCO

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Supervillin Headpiece	[U-13C; U-15N]		1.3-2.5 mM
2	DTT	natural abundance		4 mM
3	TMSP	natural abundance		500 uM
4	sodium chloride	natural abundance		100 mM
5	sodium phosphate	natural abundance		20 mM

6 3D HNCA

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Supervillin Headpiece	[U-13C; U-15N]		1.3-2.5 mM
2	DTT	natural abundance		4 mM
3	TMSP	natural abundance		500 uM
4	sodium chloride	natural abundance		100 mM
5	sodium phosphate	natural abundance		20 mM

7 3D HN(CO)CA

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Supervillin Headpiece	[U-13C; U-15N]		1.3-2.5 mM
2	DTT	natural abundance		4 mM
3	TMSP	natural abundance		500 uM
4	sodium chloride	natural abundance		100 mM
5	sodium phosphate	natural abundance		20 mM

8 3D HN(CA)CO

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Supervillin Headpiece	[U-13C; U-15N]		1.3-2.5 mM
2	DTT	natural abundance		4 mM
3	TMSP	natural abundance		500 uM
4	sodium chloride	natural abundance		100 mM
5	sodium phosphate	natural abundance		20 mM

9 3D HCCH-TOCSY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
16	Supervillin Headpiece	[U-13C]		1.3-2.5 mM
17	DTT	natural abundance		4 mM
18	TMSP	natural abundance		500 uM
19	sodium chloride	natural abundance		100 mM
20	sodium phosphate	natural abundance		20 mM

10 3D HCCH-COSY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
16	Supervillin Headpiece	[U-13C]		1.3-2.5 mM
17	DTT	natural abundance		4 mM
18	TMSP	natural abundance		500 uM
19	sodium chloride	natural abundance		100 mM
20	sodium phosphate	natural abundance		20 mM

11 3D HNHA

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	Supervillin Headpiece	[U-15N]		1.3-2.5 mM
7	DTT	natural abundance		4 mM
8	TMSP	natural abundance		500 uM
9	sodium chloride	natural abundance		100 mM
10	sodium phosphate	natural abundance		20 mM

12 3D HNHB

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	Supervillin Headpiece	[U-15N]		1.3-2.5 mM
7	DTT	natural abundance		4 mM
8	TMSP	natural abundance		500 uM
9	sodium chloride	natural abundance		100 mM
10	sodium phosphate	natural abundance		20 mM

13 2D 1H-1H NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
21	Supervillin Headpiece	natural abundance		1.3-2.5 mM
22	DTT	natural abundance		4 mM
23	TMSP	natural abundance		500 uM
24	sodium chloride	natural abundance		100 mM
25	sodium phosphate	natural abundance		20 mM

14 3D 1H-15N NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	Supervillin Headpiece	[U-15N]		1.3-2.5 mM
7	DTT	natural abundance		4 mM
8	TMSP	natural abundance		500 uM
9	sodium chloride	natural abundance		100 mM
10	sodium phosphate	natural abundance		20 mM

15 3D 1H-13C NOESY

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
16	Supervillin Headpiece	[U-13C]		1.3-2.5 mM
17	DTT	natural abundance		4 mM
18	TMSP	natural abundance		500 uM
19	sodium chloride	natural abundance		100 mM
20	sodium phosphate	natural abundance		20 mM

16 2D 1H-13C HSQC

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
11	Supervillin Headpiece	[U-10% 13C]		1.3-2.5 mM
12	DTT	natural abundance		4 mM
13	TMSP	natural abundance		500 uM
14	sodium chloride	natural abundance		100 mM
15	sodium phosphate	natural abundance		20 mM

17 3D HMQC-J

Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
6	Supervillin Headpiece	[U-15N]		1.3-2.5 mM
7	DTT	natural abundance		4 mM
8	TMSP	natural abundance		500 uM
9	sodium chloride	natural abundance		100 mM
10	sodium phosphate	natural abundance		20 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15874_2k6n.nef
Input source #2: Coordindates	2k6n.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--------40--------50--------60--------70------
MLAKLCKTIYPLADLLARPLPEGVDPLKLEIYLTDEDFEFALDMTRDEYNALPAWKQVNLKKAKGLF
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MLAKLCKTIYPLADLLARPLPEGVDPLKLEIYLTDEDFEFALDMTRDEYNALPAWKQVNLKKAKGLF
--------10--------20--------30--------40--------50--------60-------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	67	0	0	100.0

Content subtype: combined_15874_2k6n.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	601		92.5 (chain: A, length: 67)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1675 (1)	noe	94.0 (chain: A, length: 67)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	124 (124)	.	98.5 (chain: A, length: 67)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 92.5%
- Total number of assignments
  - ¹H chemical shifts: 358
  - ¹³C chemical shifts: 183
  - ¹⁵N chemical shifts: 60
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 94.0%
- Total number of restraints: 1675
- Weight of restraints: 1.0 (1675)
- Potential type of restraints: square-well-parabolic (1675)
- Range of distance target values: 2.0, 3.75 (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: 67, Sequence coverage: 98.5%
- Total number of restraints: 124
- Total number of restraints per polymer type: 124
- Weight of restraints: 1.0 (124)
- Potential type of restraints: square-well-parabolic (124)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Archvillin, Headpiece, HP, NMR, Supervillin, SVHP, Villin