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Found 1 Document (0.61 seconds)

BMRB: 25765

2N6I

NMR structure for a 2-stranded parallel beta-sheet

Authors

Kung, V.M., Cornilescu, G.

Assembly

2-stranded parallel beta-sheet

Entity

1. 2-stranded parallel beta-sheet (polymer, Thiol state: not present), 16 monomers, 1724.057 Da Detail

XQKFIRVXGV TIREKX

Formula weight

1724.057 Da

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 81.3 %, Completeness: 98.9 %, Completeness (bb): 100.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	98.9 % (91 of 92)	98.9 % (91 of 92)
Backbone	100.0 % (27 of 27)	100.0 % (27 of 27)
Sidechain	98.5 % (64 of 65)	98.5 % (64 of 65)
Aromatic	100.0 % (5 of 5)	100.0 % (5 of 5)
Methyl	88.9 % (8 of 9)	88.9 % (8 of 9)

1. entity 1

XQKFIRVXGV TIREKX

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 3.8

#	Name	Isotope labeling	Type	Concentration
1	entity_1	natural abundance		2 mM
2	acetic acid	natural abundance		2.5 mM

Protein Blocks Logo

Calculated from 10 models in PDB: 2N6I, Strand ID: A Detail

Release date

2015-10-25

Citation

Impact of Strand Number on Parallel β-Sheet Stability
Kung, V.M., Cornilescu, G., Gellman, S.H.
Angew. Chem Int Ed Engl. (2015), 54, 14336-14339, PubMed 26457984 , DOI 10.1002/anie.201506448 , Abstract

Related entities 1. 2-stranded parallel beta-sheet, : 1 : 1 entities Detail

Experiments performed 3 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25765_2n6i.nef
Input source #2: Coordindates	2n6i.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	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:8:4FU:C15	1:7:VAL:N	unknown	unknown	n/a
1:7:VAL:C	1:6:ARG:N	unknown	unknown	n/a
1:6:ARG:C	1:5:ILE:N	unknown	unknown	n/a
1:5:ILE:C	1:4:PHE:N	unknown	unknown	n/a
1:4:PHE:C	1:3:LYS:N	unknown	unknown	n/a
1:3:LYS:C	1:2:GLN:N	unknown	unknown	n/a
1:2:GLN:C	1:1:NH2:N	unknown	unknown	n/a
1:8:4FU:C7	1:9:GLY:N	unknown	unknown	n/a
1:15:LYS:C	1:16:NH2:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	9	NH2	AMINO GROUP	Coordinates
A	16	4FU	(1R,2S)-cyclohexane-1,2-dicarboxylic acid	Assigned chemical shifts, Coordinates
A	24	NH2	AMINO GROUP	Coordinates

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

-10-------20----
XQKFIRVXGVTIREKX
||||||||||||||||
XQKFIRVXGVTIREKX
--------10------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	16	0	0	100.0

Content subtype: combined_25765_2n6i.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	9		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	105		87.5 (chain: A, length: 16)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	248 (1)	noe	81.2 (chain: A, length: 16)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	4 (1)	hbond	18.8 (chain: A, length: 16)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	7 (7)	.	56.2 (chain: A, length: 16)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 16, Sequence coverage: 87.5%
- Total number of assignments
  - ¹H chemical shifts: 105
- 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

Comp_index_ID	Comp_ID
16	4FU

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
11	LYS	HZ1	7.596
11	LYS	HZ2	7.596
11	LYS	HZ3	7.596
14	ARG	HH11	7.313
14	ARG	HH12	7.313
14	ARG	HH21	7.313
14	ARG	HH22	7.313
23	LYS	HZ1	7.624
23	LYS	HZ2	7.624
23	LYS	HZ3	7.624

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	96	91	94.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	27	27	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	64	92.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	8	88.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	5	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 16, Sequence coverage: 81.2%
- Total number of restraints: 237
- Weight of restraints: 1.0 (237)
- Potential type of restraints: square-well-parabolic (237)
- Range of distance target values: 1.8, 5.0 (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
- Saveframe: CNS/XPLOR_distance_constraints_2
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 16, Sequence coverage: 18.8%
  - Total number of restraints: 4
  - Weight of restraints: 1.0 (4)
  - Potential type of restraints: square-well-parabolic (4)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - 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: 16, Sequence coverage: 56.2%
- Total number of restraints: 7
- Total number of restraints per polymer type: 7
- Weight of restraints: 1.0 (7)
- Potential type of restraints: square-well-parabolic (7)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords PEPTIDE

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Found 1 Document (0.61 seconds)

BMRB: 25765

Sample

Related entities 1. 2-stranded parallel beta-sheet, : 1 : 1 entities Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail