BMRBj - BMREntryMaster

	Total	¹H	¹⁵N
All	96.8 % (152 of 157)	97.0 % (131 of 135)	95.5 % (21 of 22)
Backbone	95.4 % (62 of 65)	95.5 % (42 of 44)	95.2 % (20 of 21)
Sidechain	97.8 % (90 of 92)	97.8 % (89 of 91)	100.0 % (1 of 1)
Methyl	100.0 % (21 of 21)	100.0 % (21 of 21)

1. entity

DTLLGRILPQ LVCRLVLRCS ID

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 315 K, pH 4.5 (±0.5), Details 1.2mM SP-B residues 59-80 in 80mM DPC-d38, pH 4.5, 50mM phosphate buffer, 5% D2O, reduced with 20mM TCEP, final sample volume 110uL

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 15N]	1.2 mM
2	D2O	[U-100% 2H]	5 %
3	DPC	[U-100% 2H]	80 mM
4	TSP	natural abundance	1 mM
5	sodium phosphate	natural abundance	50 mM
6	H2O	natural abundance	95 %

Protein Blocks Logo

Calculated from 6 models in PDB: 2M1T, Strand ID: A Detail

Release date

2013-12-15

Citation

Solution NMR structures of the C-terminal segment of surfactant protein B (residues 59-80) in DPC detergent micelles and methanol
Kuznetsova, A., Vanni, J., Long, J.R.
Biochemistry

Related entities 1. SP-B C-terminal (residues 59-80) peptide, : 1 : 3 : 8 entities Detail

Experiments performed 5 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 315 K, pH 4.5 (±0.5), Details 1.2mM SP-B residues 59-80 in 80mM DPC-d38, pH 4.5, 50mM phosphate buffer, 5% D2O, reduced with 20mM TCEP, final sample volume 110uL

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 15N]	1.2 mM
2	D2O	[U-100% 2H]	5 %
3	DPC	[U-100% 2H]	80 mM
4	TSP	natural abundance	1 mM
5	sodium phosphate	natural abundance	50 mM
6	H2O	natural abundance	95 %

2 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 15N]	1.2 mM
2	D2O	[U-100% 2H]	5 %
3	DPC	[U-100% 2H]	80 mM
4	TSP	natural abundance	1 mM
5	sodium phosphate	natural abundance	50 mM
6	H2O	natural abundance	95 %

3 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 15N]	1.2 mM
2	D2O	[U-100% 2H]	5 %
3	DPC	[U-100% 2H]	80 mM
4	TSP	natural abundance	1 mM
5	sodium phosphate	natural abundance	50 mM
6	H2O	natural abundance	95 %

4 3D 1H-15N TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 15N]	1.2 mM
2	D2O	[U-100% 2H]	5 %
3	DPC	[U-100% 2H]	80 mM
4	TSP	natural abundance	1 mM
5	sodium phosphate	natural abundance	50 mM
6	H2O	natural abundance	95 %

5 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 15N]	1.2 mM
2	D2O	[U-100% 2H]	5 %
3	DPC	[U-100% 2H]	80 mM
4	TSP	natural abundance	1 mM
5	sodium phosphate	natural abundance	50 mM
6	H2O	natural abundance	95 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_18879_2m1t.nef
Input source #2: Coordindates	2m1t.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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

-60-------70--------80
DTLLGRILPQLVCRLVLRCSID
||||||||||||||||||||||
DTLLGRILPQLVCRLVLRCSID
--------10--------20--

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	22	0	0	100.0

Content subtype: combined_18879_2m1t.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	163		100.0 (chain: A, length: 22)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	522 (1)	noe	100.0 (chain: A, length: 22)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	345 (1)	noe	95.5 (chain: A, length: 22)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 139
  - ¹⁵N chemical shifts: 24
- 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	135	131	97.0
¹⁵N chemical shifts	25	24	96.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	42	95.5
¹⁵N chemical shifts	21	20	95.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	91	89	97.8
¹⁵N chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	21	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 100.0%
- Total number of restraints: 514
- Weight of restraints: 1.0 (514)
- Potential type of restraints: square-well-parabolic (514)
- Range of distance target values: 2.9, 4.25 (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_3
  - Status: OK
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 22, Sequence coverage: 95.5%
  - Total number of restraints: 338
  - Weight of restraints: 1.0 (338)
  - Potential type of restraints: square-well-parabolic (338)
  - Range of distance target values: 2.9, 4.0 (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

Keywords Biomolecular, Detergents, Dodecylphosphocholine, Humans, Lung surfactant protein B, Micelles, Nitrogen isotopes, Nuclear Magnetic Resonance, Peptide fragments, Protein conformation, Protein structure, Secondary structure

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Found 1 Document (0.548 seconds)

BMRB: 18879

Sample

Related entities 1. SP-B C-terminal (residues 59-80) peptide, : 1 : 3 : 8 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

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Sample

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Sample

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Sample

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Sample

NMR combined restraints 4 contents Detail