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BMRB: 11043

2ROT

Structure of chimeric variant of SH3 domain - SHH

Authors

Kutyshenko, V.P., Prokhorov, D.A., Timchenko, M.A., Kudrevatykh, Y.A., Gushchina, L.V., Khristoforov, V.S., Filimonov, V.V.

Assembly

SHH (single chain polypeptide)

Entity

1. SHH (single chain polypeptide) (polymer, Thiol state: not present), 70 monomers, 8124.252 Da Detail

MDETGKELVL ALYDYQEKSP REVTMKKGDI LTLLNSTNKD WWKVEVKITV NGKTYERQGF VPAAYVKKLD

Formula weight

8124.252 Da

Source organism

Exptl. method

Refine. method

TORSION ANGLE DYNAMICS

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 97.4 %, Completeness (bb): 98.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.4 % (835 of 857)	96.7 % (433 of 448)	98.5 % (329 of 334)	97.3 % (73 of 75)
Backbone	98.8 % (411 of 416)	99.3 % (141 of 142)	98.5 % (203 of 206)	98.5 % (67 of 68)
Sidechain	96.6 % (490 of 507)	95.4 % (292 of 306)	99.0 % (192 of 194)	85.7 % (6 of 7)
Aromatic	100.0 % (66 of 66)	100.0 % (33 of 33)	100.0 % (31 of 31)	100.0 % (2 of 2)
Methyl	98.8 % (81 of 82)	100.0 % (41 of 41)	97.6 % (40 of 41)

1. alpha-spectrin SHH

MDETGKELVL ALYDYQEKSP REVTMKKGDI LTLLNSTNKD WWKVEVKITV NGKTYERQGF VPAAYVKKLD

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

LACS Plot; CA

Referencing offset: 0.03 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.03 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.13 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.77 ppm, Outliers: 4 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2ROT, Strand ID: A Detail

Release date

2009-05-20

Citation

Different folding transition states may result in the same native structure
Viguera, A.R., Serrano, L., Wilmanns, M.
Nat. Struct. Biol. (1996), 3, 874-880, PubMed 8836105 , DOI 10.1038/nsb1096-874 , Abstract

Related entities 1. SHH (single chain polypeptide), : 1 : 3 : 340 entities Detail

Interaction partners 1. SHH (single chain polypeptide), : 121 interactors Detail

More details for 121 interactors identified by 46 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient.

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

2 3D HNCACB

Instrument

Bruker Avance - 600 MHz AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient.

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

3 3D C(CO)NH

Instrument

Bruker Avance - 600 MHz AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient.

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

4 3D HCCH-TOCSY-ali

Instrument

Bruker Avance - 600 MHz AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient.

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

5 3D HCCH-TOCSY-aro

Instrument

Bruker Avance - 600 MHz AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient.

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

6 3D 1H-15N TOCSY

Instrument

Bruker Avance - 600 MHz AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient.

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient.

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

8 3D 1H-13C NOESY-ali

Instrument

Bruker Avance - 600 MHz AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient.

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

9 3D 1H-13C NOESY-aro

Instrument

Bruker Avance - 600 MHz AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient.

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

10 3D HNCO

Instrument

Bruker Avance - 600 MHz AVANCE Bruker spectrometer equipped of triple resonance TXI probehead and pulsed field gradient.

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 743 mmHg, Temperature 299 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	alpha-spectrin SHH	[U-98% 13C; U-98% 15N]		2.5 (±0.125) mM
2	sodium acetate	[U-99% 2H]		25 mM
3	sodium azide	natural abundance		0.03 %
4	H2O	natural abundance		90 %
5	D2O	[U-99% 2H]		10 %

nullKeywords alpha-spectrin, chimeric protein, circular permutant, SH3