BMRBj - BMREntryMaster

	Total	¹H
All	93.7 % (74 of 79)	93.7 % (74 of 79)
Backbone	89.7 % (26 of 29)	89.7 % (26 of 29)
Sidechain	96.0 % (48 of 50)	96.0 % (48 of 50)
Aromatic	66.7 % (4 of 6)	66.7 % (4 of 6)
Methyl	100.0 % (6 of 6)	100.0 % (6 of 6)

1. entity 1

CCTALCSRYH CLPCC

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O

#	Name	Isotope labeling	Concentration
1	reg3b	natural abundance	1.275 mM
2	D2O	[U-99% 2H]	10 %
3	TSP	natural abundance	0.025 mM
4	H2O	natural abundance	90 %

Protein Blocks Logo

Calculated from 20 models in PDB: 6BX9, Strand ID: A Detail

Release date

2018-01-15

Citation

Structural plasticity of mini-M conotoxins - expression of all mini-M subtypes by Conus regius
Franco, A., Dovell, S., Moller, C., Grandal, M., Clark, E., Mari, F.
FEBS J. (2018), 285, 887-902, PubMed 29283511 , DOI 10.1111/febs.14372 , Abstract

Related entities 1. Conotoxin, : 1 : 1 : 3 entities Detail

Experiments performed 8 experiments Detail

1 2D_NOESY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O

#	Name	Isotope labeling	Concentration
1	reg3b	natural abundance	1.275 mM
2	D2O	[U-99% 2H]	10 %
3	TSP	natural abundance	0.025 mM
4	H2O	natural abundance	90 %

2 2D_TOCSY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O

#	Name	Isotope labeling	Concentration
1	reg3b	natural abundance	1.275 mM
2	D2O	[U-99% 2H]	10 %
3	TSP	natural abundance	0.025 mM
4	H2O	natural abundance	90 %

3 DQF-COSY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O

#	Name	Isotope labeling	Concentration
1	reg3b	natural abundance	1.275 mM
2	D2O	[U-99% 2H]	10 %
3	TSP	natural abundance	0.025 mM
4	H2O	natural abundance	90 %

4 2D 1H-1H NOESY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 3.5, Details 1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O

#	Name	Isotope labeling	Concentration
1	reg3b	natural abundance	1.275 mM
2	D2O	[U-99% 2H]	10 %
3	TSP	natural abundance	0.025 mM
4	H2O	natural abundance	90 %

5 2D 1H-1H TOCSY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 3.5, Details 1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O

#	Name	Isotope labeling	Concentration
1	reg3b	natural abundance	1.275 mM
2	D2O	[U-99% 2H]	10 %
3	TSP	natural abundance	0.025 mM
4	H2O	natural abundance	90 %

6 2D 1H-1H TOCSY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 3.5, Details 1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O

#	Name	Isotope labeling	Concentration
1	reg3b	natural abundance	1.275 mM
2	D2O	[U-99% 2H]	10 %
3	TSP	natural abundance	0.025 mM
4	H2O	natural abundance	90 %

7 2D 1H-1H NOESY

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 3.5, Details 1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O

#	Name	Isotope labeling	Concentration
1	reg3b	natural abundance	1.275 mM
2	D2O	[U-99% 2H]	10 %
3	TSP	natural abundance	0.025 mM
4	H2O	natural abundance	90 %

8 1D 1H exchange

Instrument

Varian INOVA - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 3.5, Details 1.275 mM reg3b, 10 % [U-99% 2H] D2O, 0.025 mM TSP, 90 % H2O

#	Name	Isotope labeling	Concentration
1	reg3b	natural abundance	1.275 mM
2	D2O	[U-99% 2H]	10 %
3	TSP	natural abundance	0.025 mM
4	H2O	natural abundance	90 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30385_6bx9.nef
Input source #2: Coordindates	6bx9.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:1:CYS:SG	A:15:CYS:SG	unknown	unknown	2.017
A:2:CYS:SG	A:11:CYS:SG	unknown	unknown	2.022
A:6:CYS:SG	A:14:CYS:SG	unknown	unknown	2.02

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-----
CCTALCSRYHCLPCC
|||||||||||||||
CCTALCSRYHCLPCC

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	15	0	0	100.0

Content subtype: combined_30385_6bx9.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_chemical_shifts_1	OK	74		100.0 (chain: A, length: 15)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	213 (1)	noe	100.0 (chain: A, length: 15)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	5 (1)	hbond	60.0 (chain: A, length: 15)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	5 (5)	.	53.3 (chain: A, length: 15)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 74
- 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	79	74	93.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	29	26	89.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	50	48	96.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	6	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	4	66.7

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 100.0%
- Total number of restraints: 213
- Weight of restraints: 1.0 (213)
- Potential type of restraints: square-well-parabolic (213)
- Range of distance target values: 2.25, 4.1 (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
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 60.0%
  - Total number of restraints: 5
  - Weight of restraints: 1.0 (5)
  - Potential type of restraints: square-well-parabolic (5)
  - Range of distance target values: 2.85, 2.85 (Å)
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 15, Sequence coverage: 53.3%
- Total number of restraints: 5
- Total number of restraints per polymer type: 5
- Weight of restraints: 1.0 (5)
- Potential type of restraints: square-well-parabolic (5)
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords mini-M, multi-turn scaffold, toxin

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.594 seconds)

BMRB: 30385

Sample

Related entities 1. Conotoxin, : 1 : 1 : 3 entities Detail

Experiments performed 8 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail