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BMRB: 34485

6XYH

NMR solution structure of alpha-AnmTX-Ms11a-2 (Ms11a-2)

Authors

Mineev, K.S., Kornilov, F.D., Lushpa, V.A., Logashina, Y.A., Maleeva, E.E., Andreev, Y.A.

Assembly

AMS3

Entity

1. AMS3 (polymer, Thiol state: all disulfide bound), 40 monomers, 4659.378 Da Detail

GCKNLNSHCY RQHRECCHGL VCRRPNYGNG RGILWKCVRA

Formula weight

4659.378 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS17:SG
2	disulfide	sing	1:CYS9:SG	1:CYS22:SG
3	disulfide	sing	1:CYS16:SG	1:CYS37:SG

Source organism

Metridium senile

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 85.3 %, Completeness (bb): 75.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.3 % (401 of 470)	98.0 % (242 of 247)	70.3 % (121 of 172)	74.5 % (38 of 51)
Backbone	75.6 % (180 of 238)	98.8 % (83 of 84)	56.5 % (65 of 115)	82.1 % (32 of 39)
Sidechain	95.9 % (256 of 267)	97.5 % (159 of 163)	98.9 % (91 of 92)	50.0 % (6 of 12)
Aromatic	100.0 % (40 of 40)	100.0 % (20 of 20)	100.0 % (19 of 19)	100.0 % (1 of 1)
Methyl	100.0 % (26 of 26)	100.0 % (13 of 13)	100.0 % (13 of 13)

1. entity 1

GCKNLNSHCY RQHRECCHGL VCRRPNYGNG RGILWKCVRA

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 5.2 (±0.1), Details 1.1 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.1 (±0.02) mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.2 (±0.1), Details 1.1 mM peptide, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	peptide	natural abundance		1.1 (±0.02) mM

Protein Blocks Logo

Calculated from 10 models in PDB: 6XYH, Strand ID: A Detail

Release date

2020-07-13

Citation

NMR solution structure of alpha-AnmTX-Ms11a-2 (Ms11a-2)
Kornilov, F.D.

Related entities 1. AMS3, : 1 : 3 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 5.2 (±0.1), Details 1.1 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.1 (±0.02) mM

2 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 5.2 (±0.1), Details 1.1 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.1 (±0.02) mM

3 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 5.2 (±0.1), Details 1.1 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.1 (±0.02) mM

4 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 5.2 (±0.1), Details 1.1 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.1 (±0.02) mM

5 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 5.2 (±0.1), Details 1.1 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.1 (±0.02) mM

6 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.2, Details 1.1 mM peptide, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	peptide	natural abundance		1.1 (±0.02) mM

7 2D DQF-COSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.2, Details 1.1 mM peptide, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	peptide	natural abundance		1.1 (±0.02) mM

8 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 5.2, Details 1.1 mM peptide, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	peptide	natural abundance		1.1 (±0.02) mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34485_3.str
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)
1:2:CYS:SG	1:17:CYS:SG	oxidized, CA 54.244, CB 42.551 ppm	oxidized, CB 40.383 ppm	n/a
1:9:CYS:SG	1:22:CYS:SG	oxidized, CA 53.191, CB 47.456 ppm	oxidized, CA 55.232, CB 41.112 ppm	n/a
1:16:CYS:SG	1:37:CYS:SG	oxidized, CA 54.823, CB 39.247 ppm	oxidized, CA 53.604, CB 39.225 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr34485_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	422		100.0 (chain: 1, length: 40)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 40, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 267
  - ¹³C chemical shifts: 118
  - ¹⁵N chemical shifts: 37
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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: 1

Keywords PROTEIN, TOXIN