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BMRB: 34554

7A64

NMR solution structure for Tsp1a

Authors

Agwa, A.J., Schroeder, C.I.

Assembly

Tsp1a

Entity

1. Tsp1a (polymer, Thiol state: all disulfide bound), 29 monomers, 3396.017 Da Detail

YCQKFLWTCD SERPCCEGLV CRLWCKINX

Formula weight

3396.017 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS16:SG
2	disulfide	sing	1:CYS9:SG	1:CYS21:SG
3	disulfide	sing	1:CYS15:SG	1:CYS25:SG

Source organism

Thrixopelma sp. EUTSP1SVT

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.6 %, Completeness: 82.0 %, Completeness (bb): 81.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.0 % (283 of 345)	95.6 % (172 of 180)	63.6 % (84 of 132)	81.8 % (27 of 33)
Backbone	81.3 % (135 of 166)	98.2 % (55 of 56)	66.3 % (55 of 83)	92.6 % (25 of 27)
Sidechain	85.0 % (175 of 206)	94.4 % (117 of 124)	73.7 % (56 of 76)	33.3 % (2 of 6)
Aromatic	38.1 % (16 of 42)	66.7 % (14 of 21)	0.0 % (0 of 19)	100.0 % (2 of 2)
Methyl	100.0 % (22 of 22)	100.0 % (11 of 11)	100.0 % (11 of 11)

1. entity 1

YCQKFLWTCD SERPCCEGLV CRLWCKINX

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 4, Details 90 % NA H2O, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	entity_1			0.0 ~ 0.0 mM
2	H2O	natural abundance		90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 4, Details 90 % NA H2O, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
3	entity_1			0.0 ~ 0.0 mM
4	H2O	natural abundance		90 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 4, Details 90 % NA H2O, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
5	entity_1			0.0 ~ 0.0 mM
6	H2O	natural abundance		90 %

Sample #4

Solvent system 100% D2O, Pressure 1 Pa, Temperature 298 K, pH 4, Details 100 % U D2O, 100% D2O

#	Name	Isotope labeling	Type	Concentration
7	entity_1			0.0 ~ 0.0 mM
8	D2O	[U-2H]		100 %

Sample #5

Solvent system 100% D2O, Pressure 1 Pa, Temperature 298 K, pH 4, Details 100 % U D2O, 100% D2O

#	Name	Isotope labeling	Type	Concentration
9	entity_1			0.0 ~ 0.0 mM
10	D2O	[U-2H]		100 %

Sample #6

Solvent system 100% D2O, Pressure 1 Pa, Temperature 298 K, pH 4, Details 100 % U D2O, 100% D2O

#	Name	Isotope labeling	Type	Concentration
11	entity_1			0.0 ~ 0.0 mM
12	D2O	[U-2H]		100 %

Release date

2020-09-15

Citation

NMR solution structure for Tsp1a
Agwa, A.J., Schroeder, C.I.

Related entities 1. Tsp1a, : 1 : 41 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34554_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	1:16:CYS:SG	oxidized, CA 54.74, CB 41.8 ppm	oxidized, CA 53.814, CB 40.203 ppm	n/a
1:9:CYS:SG	1:21:CYS:SG	oxidized, CA 53.714, CB 40.145 ppm	oxidized, CA 55.495, CB 39.066 ppm	n/a
1:15:CYS:SG	1:25:CYS:SG	oxidized, CA 52.89, CB 41.675 ppm	oxidized, CA 56.027, CB 40.839 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr34554_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	310		96.6 (chain: 1, length: 29)
1	Chemical shift references	chem_shift_reference_1	OK	1		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 29, Sequence coverage: 96.6%
- Total number of assignments
  - ¹H chemical shifts: 200
  - ¹³C chemical shifts: 84
  - ¹⁵N chemical shifts: 26
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
4	LYS	HZ1	7.331
4	LYS	HZ2	7.331
4	LYS	HZ3	7.331
26	LYS	HZ1	7.52
26	LYS	HZ2	7.52
26	LYS	HZ3	7.52

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	182	172	94.5
¹³C chemical shifts	132	84	63.6
¹⁵N chemical shifts	34	26	76.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	56	55	98.2
¹³C chemical shifts	56	28	50.0
¹⁵N chemical shifts	28	24	85.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	126	117	92.9
¹³C chemical shifts	76	56	73.7
¹⁵N chemical shifts	6	2	33.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	11	100.0
¹³C chemical shifts	11	11	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	14	66.7
¹³C chemical shifts	19	0	0.0
¹⁵N chemical shifts	2	2	100.0

Keywords Knottin, Toxin, Voltage-gated ion channel

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BMRB: 34554

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Sample #6

Related entities 1. Tsp1a, : 1 : 41 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail