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BMRB: 18945

2M35

k-Ssm1a

Authors

King, G.F., Undheim, E.A B., Mobli, M., Yang, S., Rong, M., Lai, R.

Assembly

k-Ssm1a

Entity

1. k-Ssm1a (polymer, Thiol state: all disulfide bound), 52 monomers, 6203.727 Da Detail

TDDESSNKCA KTKRRENVCR VCGNRSGNDE YYSECCESDY RYHRCLDLLR NF

Formula weight

6203.727 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS9:SG	1:CYS36:SG
2	disulfide	sing	1:CYS19:SG	1:CYS35:SG
3	disulfide	sing	1:CYS22:SG	1:CYS45:SG

Source organism

Scolopendra subspinipes

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 96.8 %, Completeness (bb): 97.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.8 % (570 of 589)	98.7 % (308 of 312)	94.1 % (207 of 220)	96.5 % (55 of 57)
Backbone	97.4 % (304 of 312)	97.2 % (103 of 106)	98.1 % (151 of 154)	96.2 % (50 of 52)
Sidechain	95.4 % (312 of 327)	98.1 % (202 of 206)	90.5 % (105 of 116)	100.0 % (5 of 5)
Aromatic	78.3 % (36 of 46)	100.0 % (23 of 23)	56.5 % (13 of 23)
Methyl	96.2 % (25 of 26)	92.3 % (12 of 13)	100.0 % (13 of 13)

1. k-Ssm1a

TDDESSNKCA KTKRRENVCR VCGNRSGNDE YYSECCESDY RYHRCLDLLR NF

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	ammonium acetate	natural abundance		20 mM
2	k-Ss1a	[U-13C; U-15N]		400 uM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2M35, Strand ID: A Detail

Release date

2014-01-12

Citation

NMR study of k-Ssm1a
Undheim, E.A., Yang, S., Mobli, M., Rong, M., Lai, R., King, G.F.
Not known

Related entities 1. k-Ssm1a, : 1 : 1 : 15 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	ammonium acetate	natural abundance		20 mM
2	k-Ss1a	[U-13C; U-15N]		400 uM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %

2 3D CBCA(CO)NH

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	ammonium acetate	natural abundance		20 mM
2	k-Ss1a	[U-13C; U-15N]		400 uM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %

3 3D HNCACB

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	ammonium acetate	natural abundance		20 mM
2	k-Ss1a	[U-13C; U-15N]		400 uM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %

4 3D HNCO

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	ammonium acetate	natural abundance		20 mM
2	k-Ss1a	[U-13C; U-15N]		400 uM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %

5 3D HBHA(CO)NH

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	ammonium acetate	natural abundance		20 mM
2	k-Ss1a	[U-13C; U-15N]		400 uM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %

6 4D HCC(CO)NH-TOCSY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	ammonium acetate	natural abundance		20 mM
2	k-Ss1a	[U-13C; U-15N]		400 uM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	ammonium acetate	natural abundance		20 mM
2	k-Ss1a	[U-13C; U-15N]		400 uM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %

8 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	ammonium acetate	natural abundance		20 mM
2	k-Ss1a	[U-13C; U-15N]		400 uM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %

9 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5

#	Name	Isotope labeling	Type	Concentration
1	ammonium acetate	natural abundance		20 mM
2	k-Ss1a	[U-13C; U-15N]		400 uM
3	D2O	natural abundance		5 %
4	H2O	natural abundance		95 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18945_2m35.nef
Input source #2: Coordindates	2m35.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:9:CYS:SG	A:36:CYS:SG	oxidized, CA 58.594, CB 43.099 ppm	oxidized, CA 56.851, CB 39.549 ppm	2.123
A:19:CYS:SG	A:35:CYS:SG	oxidized 90.3%, reduced 9.7%, CA 55.347, CB 33.982 ppm	oxidized 70.8%, reduced 29.2%, CA 59.183, CB 34.283 ppm	2.126
A:22:CYS:SG	A:45:CYS:SG	oxidized, CA 58.807, CB 39.775 ppm	oxidized, CA 59.409, CB 37.443 ppm	2.01

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--
TDDESSNKCAKTKRRENVCRVCGNRSGNDEYYSECCESDYRYHRCLDLLRNF
||||||||||||||||||||||||||||||||||||||||||||||||||||
TDDESSNKCAKTKRRENVCRVCGNRSGNDEYYSECCESDYRYHRCLDLLRNF

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	52	0	0	100.0

Content subtype: combined_18945_2m35.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	583		100.0 (chain: A, length: 52)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	18 (1)	undefined	11.5 (chain: A, length: 52)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	96 (96)	.	96.2 (chain: A, length: 52)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 52, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 311
  - ¹³C chemical shifts: 209
  - ¹⁵N chemical shifts: 63
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- 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

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: Warning
- Experiment type: undefined
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 52, Sequence coverage: 11.5%
- Total number of restraints: 18
- Weight of restraints: 1.0 (18)
- Potential type of restraints: upper-bound-parabolic (18)
- Range of distance target values: 1.98, 3.5 (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: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 52, Sequence coverage: 96.2%
- Total number of restraints: 96
- Total number of restraints per polymer type: 96
- Weight of restraints: 1.0 (96)
- Potential type of restraints: square-well-parabolic (96)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Blocker, Centipede, Kv1.3, Potassium channel, Toxin