BMRBj - BMREntryMaster

	Total	¹H
All	72.8 % (359 of 493)	72.8 % (359 of 493)
Backbone	78.9 % (135 of 171)	78.9 % (135 of 171)
Sidechain	69.6 % (224 of 322)	69.6 % (224 of 322)
Aromatic	52.5 % (31 of 59)	52.5 % (31 of 59)
Methyl	100.0 % (26 of 26)	100.0 % (26 of 26)

1. entity

MRGSHHHHHH GSIEGRKEGY LVSKSTGCKY ECLKLGDNDY CLRECKQQYG KSSGGYCYAF ACWCTHLYEQ AVVWPLPNKT CN

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Sample

Solvent system 90% H2O, 10% D2O ), Pressure 1 atm, Temperature 308 K, pH 3.5, Details No buffer was used

#	Name	Isotope labeling	Concentration
1	CssII rec	natural abundance	1.3 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

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

Release date

2012-01-31

Citation

Solution structure of native and recombinant expressed toxin CssII from the venom of the scorpion Centruroides suffusus suffusus, and their effects on Nav1.5 sodium channels
Saucedo, A.L., Del Rio-Portilla, F., Picco, C., Estrada, G., Prestipino, G., Possani, L.D., Delepierre, M., Corzo, G.
Biochim. Biophys. Acta (2012), 1824, 478-487, PubMed 22251893 , DOI 10.1016/j.bbapap.2012.01.003 , Abstract

Related entities 1. CssII, : 1 : 2 : 48 entities Detail

Experiments performed 3 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17949_2ljm.nef
Input source #2: Coordindates	2ljm.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:28:CYS:SG	A:81:CYS:SG	unknown	unknown	2.071
A:32:CYS:SG	A:57:CYS:SG	unknown	unknown	2.077
A:41:CYS:SG	A:62:CYS:SG	unknown	unknown	1.989
A:45:CYS:SG	A:64:CYS:SG	unknown	unknown	2.102

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--------80--
MRGSHHHHHHGSIEGRKEGYLVSKSTGCKYECLKLGDNDYCLRECKQQYGKSSGGYCYAFACWCTHLYEQAVVWPLPNKTCN
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MRGSHHHHHHGSIEGRKEGYLVSKSTGCKYECLKLGDNDYCLRECKQQYGKSSGGYCYAFACWCTHLYEQAVVWPLPNKTCN

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	82	0	0	100.0

Content subtype: combined_17949_2ljm.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	361		85.4 (chain: A, length: 82)
1	Distance restraints	AMBER_distance_constraints_2	Warning	1286 (1)	noe	85.4 (chain: A, length: 82)
1	Dihedral angle restraints	AMBER_dihedral_3	OK	741 (741)	.	98.8 (chain: A, length: 82)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 85.4%
- Total number of assignments
  - ¹H chemical shifts: 361
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	493	361	73.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	171	137	80.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	322	224	69.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	27	26	96.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	59	31	52.5

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: AMBER_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 85.4%
- Total number of restraints: 1286
- Weight of restraints: 1.0 (1286)
- Potential type of restraints: square-well-parabolic (1286)
- Range of distance target values: 2.42, 4.86 (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: AMBER_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 98.8%
- Total number of restraints: 741
- Total number of restraints per polymer type: 741
- Weight of restraints: 1.0 (741)
- Potential type of restraints: square-well-parabolic (741)
- Plot of Phi-Psi angle restraints
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords CS alfa beta

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BMRB: 17949

Sample

Related entities 1. CssII, : 1 : 2 : 48 entities Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail