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BMRB: 16139

2KE9

NMR solution structure of the CASKIN SH3 domain

Authors

Assembly

caskinSH3

Entity

1. caskinSH3 (polymer, Thiol state: all free), 84 monomers, 9409.402 Da Detail

GSSHHHHHHS SGLVPRGSSL KVRALKDFWN LHDPTALNVR AGDVITVLEQ HPDGRWKGHI HESQRGTDRI GYFPPGIVEV VSKR

Formula weight

9409.402 Da

Source organism

Exptl. method

Refine. method

torsion angle dynamics, water refinement

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 79.8 %, Completeness: 67.8 %, Completeness (bb): 73.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	67.8 % (652 of 962)	65.0 % (325 of 500)	70.8 % (267 of 377)	70.6 % (60 of 85)
Backbone	73.9 % (365 of 494)	70.9 % (122 of 172)	76.1 % (185 of 243)	73.4 % (58 of 79)
Sidechain	63.7 % (346 of 543)	61.9 % (203 of 328)	67.5 % (141 of 209)	33.3 % (2 of 6)
Aromatic	41.3 % (38 of 92)	54.3 % (25 of 46)	25.0 % (11 of 44)	100.0 % (2 of 2)
Methyl	94.0 % (79 of 84)	95.2 % (40 of 42)	92.9 % (39 of 42)

1. caskinSH3

GSSHHHHHHS SGLVPRGSSL KVRALKDFWN LHDPTALNVR AGDVITVLEQ HPDGRWKGHI HESQRGTDRI GYFPPGIVEV VSKR

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.8

#	Name	Isotope labeling	Type	Concentration
1	caskinSH3	[U-98% 13C; U-98% 15N]		0.6 mM
2	D2O	natural abundance		10 mM
3	sodium azide	natural abundance		0.05 %
4	sodium chloride	natural abundance		150 mM
5	sodium phosphate	natural abundance		20 mM

LACS Plot; CA

Referencing offset: -0.4 ppm, Outliers: 4 Detail

LACS Plot; CB

Referencing offset: -0.4 ppm, Outliers: 4 Detail

LACS Plot; HA

Referencing offset: -0.19 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 1.12 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 2KE9, Strand ID: A Detail

Release date

2015-07-23

Citation

Solution structure of the CASKIN2 SH3 domain
Donaldson, L.
Not known

Related entities 1. caskinSH3, : 1 : 73 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian NMRS - 600 MHz with Gen3 salt-tolerant cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.8

#	Name	Isotope labeling	Type	Concentration
1	caskinSH3	[U-98% 13C; U-98% 15N]		0.6 mM
2	D2O	natural abundance		10 mM
3	sodium azide	natural abundance		0.05 %
4	sodium chloride	natural abundance		150 mM
5	sodium phosphate	natural abundance		20 mM

2 2D 1H-13C HSQC

Instrument

Varian NMRS - 600 MHz with Gen3 salt-tolerant cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.8

#	Name	Isotope labeling	Type	Concentration
1	caskinSH3	[U-98% 13C; U-98% 15N]		0.6 mM
2	D2O	natural abundance		10 mM
3	sodium azide	natural abundance		0.05 %
4	sodium chloride	natural abundance		150 mM
5	sodium phosphate	natural abundance		20 mM

3 3D CBCA(CO)NH

Instrument

Varian NMRS - 600 MHz with Gen3 salt-tolerant cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.8

#	Name	Isotope labeling	Type	Concentration
1	caskinSH3	[U-98% 13C; U-98% 15N]		0.6 mM
2	D2O	natural abundance		10 mM
3	sodium azide	natural abundance		0.05 %
4	sodium chloride	natural abundance		150 mM
5	sodium phosphate	natural abundance		20 mM

4 3D C(CO)NH

Instrument

Varian NMRS - 600 MHz with Gen3 salt-tolerant cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.8

#	Name	Isotope labeling	Type	Concentration
1	caskinSH3	[U-98% 13C; U-98% 15N]		0.6 mM
2	D2O	natural abundance		10 mM
3	sodium azide	natural abundance		0.05 %
4	sodium chloride	natural abundance		150 mM
5	sodium phosphate	natural abundance		20 mM

5 3D HNCO

Instrument

Varian NMRS - 600 MHz with Gen3 salt-tolerant cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.8

#	Name	Isotope labeling	Type	Concentration
1	caskinSH3	[U-98% 13C; U-98% 15N]		0.6 mM
2	D2O	natural abundance		10 mM
3	sodium azide	natural abundance		0.05 %
4	sodium chloride	natural abundance		150 mM
5	sodium phosphate	natural abundance		20 mM

6 3D HNCACB

Instrument

Varian NMRS - 600 MHz with Gen3 salt-tolerant cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.8

#	Name	Isotope labeling	Type	Concentration
1	caskinSH3	[U-98% 13C; U-98% 15N]		0.6 mM
2	D2O	natural abundance		10 mM
3	sodium azide	natural abundance		0.05 %
4	sodium chloride	natural abundance		150 mM
5	sodium phosphate	natural abundance		20 mM

7 3D H(CCO)NH

Instrument

Varian NMRS - 600 MHz with Gen3 salt-tolerant cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.8

#	Name	Isotope labeling	Type	Concentration
1	caskinSH3	[U-98% 13C; U-98% 15N]		0.6 mM
2	D2O	natural abundance		10 mM
3	sodium azide	natural abundance		0.05 %
4	sodium chloride	natural abundance		150 mM
5	sodium phosphate	natural abundance		20 mM

8 3D 1H-15N NOESY

Instrument

Varian NMRS - 600 MHz with Gen3 salt-tolerant cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.8

#	Name	Isotope labeling	Type	Concentration
1	caskinSH3	[U-98% 13C; U-98% 15N]		0.6 mM
2	D2O	natural abundance		10 mM
3	sodium azide	natural abundance		0.05 %
4	sodium chloride	natural abundance		150 mM
5	sodium phosphate	natural abundance		20 mM

9 3D 1H-13C NOESY

Instrument

Varian NMRS - 600 MHz with Gen3 salt-tolerant cold probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 7.8

#	Name	Isotope labeling	Type	Concentration
1	caskinSH3	[U-98% 13C; U-98% 15N]		0.6 mM
2	D2O	natural abundance		10 mM
3	sodium azide	natural abundance		0.05 %
4	sodium chloride	natural abundance		150 mM
5	sodium phosphate	natural abundance		20 mM

nullKeywords SH3 domain