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BMRB: 15873

2K6M

Solution Structure of Human Supervillin Headpiece

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: 94.0 %, Completeness: 74.0 %, Completeness (bb): 75.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	74.0 % (610 of 824)	83.7 % (360 of 430)	57.9 % (190 of 328)	90.9 % (60 of 66)
Backbone	75.5 % (296 of 392)	91.6 % (120 of 131)	60.3 % (120 of 199)	90.3 % (56 of 62)
Sidechain	75.3 % (374 of 497)	80.3 % (240 of 299)	67.0 % (130 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	89.8 % (79 of 88)	93.2 % (41 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	sodium chloride	natural abundance		100 mM
4	TMSP	natural abundance		500 uM
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	sodium phosphate	natural abundance		20 mM
8	TMSP	natural abundance		500 uM
9	DTT	natural abundance		4 mM
10	sodium chloride	natural abundance		100 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	natural abundance		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	[U-13C]		1.3-2.5 mM
22	DTT	natural abundance		4 mM
23	sodium chloride	natural abundance		100 mM
24	sodium phosphate	natural abundance		20 mM
25	TMSP	natural abundance		500 uM

Protein Blocks Logo

Calculated from 22 models in PDB: 2K6M, Strand ID: S 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 16 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	sodium phosphate	natural abundance		20 mM
8	TMSP	natural abundance		500 uM
9	DTT	natural abundance		4 mM
10	sodium chloride	natural abundance		100 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
21	Supervillin Headpiece	[U-13C]		1.3-2.5 mM
22	DTT	natural abundance		4 mM
23	sodium chloride	natural abundance		100 mM
24	sodium phosphate	natural abundance		20 mM
25	TMSP	natural abundance		500 uM

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
16	Supervillin Headpiece	natural abundance		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

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
16	Supervillin Headpiece	natural abundance		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

5 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	sodium chloride	natural abundance		100 mM
4	TMSP	natural abundance		500 uM
5	sodium phosphate	natural abundance		20 mM

6 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	sodium chloride	natural abundance		100 mM
4	TMSP	natural abundance		500 uM
5	sodium phosphate	natural abundance		20 mM

7 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
21	Supervillin Headpiece	[U-13C]		1.3-2.5 mM
22	DTT	natural abundance		4 mM
23	sodium chloride	natural abundance		100 mM
24	sodium phosphate	natural abundance		20 mM
25	TMSP	natural abundance		500 uM

8 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
21	Supervillin Headpiece	[U-13C]		1.3-2.5 mM
22	DTT	natural abundance		4 mM
23	sodium chloride	natural abundance		100 mM
24	sodium phosphate	natural abundance		20 mM
25	TMSP	natural abundance		500 uM

9 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	sodium phosphate	natural abundance		20 mM
8	TMSP	natural abundance		500 uM
9	DTT	natural abundance		4 mM
10	sodium chloride	natural abundance		100 mM

10 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	sodium phosphate	natural abundance		20 mM
8	TMSP	natural abundance		500 uM
9	DTT	natural abundance		4 mM
10	sodium chloride	natural abundance		100 mM

11 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	sodium chloride	natural abundance		100 mM
4	TMSP	natural abundance		500 uM
5	sodium phosphate	natural abundance		20 mM

12 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
16	Supervillin Headpiece	natural abundance		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

13 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	sodium phosphate	natural abundance		20 mM
8	TMSP	natural abundance		500 uM
9	DTT	natural abundance		4 mM
10	sodium chloride	natural abundance		100 mM

14 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
21	Supervillin Headpiece	[U-13C]		1.3-2.5 mM
22	DTT	natural abundance		4 mM
23	sodium chloride	natural abundance		100 mM
24	sodium phosphate	natural abundance		20 mM
25	TMSP	natural abundance		500 uM

15 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

16 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	sodium phosphate	natural abundance		20 mM
8	TMSP	natural abundance		500 uM
9	DTT	natural abundance		4 mM
10	sodium chloride	natural abundance		100 mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15873_2k6m.nef
Input source #2: Coordindates	2k6m.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): S vs Auth_asym_ID (model): S

Chain assignments

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

Content subtype: combined_15873_2k6m.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: S, length: 67)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1640 (1)	noe	94.0 (chain: S, length: 67)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	35 (1)	hbond	41.8 (chain: S, length: 67)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	124 (124)	.	98.5 (chain: S, length: 67)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: S, 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: S
- 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: S

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: S, Chain length: 67, Sequence coverage: 94.0%
- Total number of restraints: 1640
- Weight of restraints: 1.0 (1640)
- Potential type of restraints: square-well-parabolic (1640)
- Range of distance target values: 2.25, 3.75 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: S
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: S, Chain length: 67, Sequence coverage: 41.8%
  - Total number of restraints: 35
  - Weight of restraints: 1.0 (35)
  - Potential type of restraints: square-well-parabolic (35)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: S
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: S, 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: S

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