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BMRB: 17405

4AKA

IPSE/alpha-1

Authors

Meyer, N., Sattler, M.

Assembly

IPSE/alpha-1

Entity

1. IPSE/alpha-1 (polymer, Thiol state: all disulfide bound), 106 monomers, 11967.35 Da Detail

GADSCKYCLQ LYDETYERGS YIEVYKSVGS LSPPWTPGSV CVPFVNDTKR ERPYWYLFDN VNYTGRITGL GHGTCIDDFT KSGFKGISSI KRCIQTKDGK VECINQ

Formula weight

11967.35 Da

Source organism

Schistosoma mansoni

Exptl. method

Refine. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 96.8 %, Completeness (bb): 96.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.8 % (1191 of 1230)	96.1 % (614 of 639)	98.8 % (475 of 481)	92.7 % (102 of 110)
Backbone	96.2 % (602 of 626)	95.0 % (207 of 218)	98.4 % (302 of 307)	92.1 % (93 of 101)
Sidechain	97.7 % (683 of 699)	96.7 % (407 of 421)	99.3 % (267 of 269)	100.0 % (9 of 9)
Aromatic	99.2 % (131 of 132)	100.0 % (66 of 66)	98.4 % (63 of 64)	100.0 % (2 of 2)
Methyl	98.9 % (93 of 94)	97.9 % (46 of 47)	100.0 % (47 of 47)

1. IPSE/alpha-1

GADSCKYCLQ LYDETYERGS YIEVYKSVGS LSPPWTPGSV CVPFVNDTKR ERPYWYLFDN VNYTGRITGL GHGTCIDDFT KSGFKGISSI KRCIQTKDGK VECINQ

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	IPSE/alpha-1	[U-13C; U-15N]		1 mM
2	IPSE/alpha-1	[U-10% 13C]		1 mM

LACS Plot; CA

Referencing offset: -0.17 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.17 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.02 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.72 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 4AKA, Strand ID: A Detail

Release date

2011-05-02

Citation

1H, 13C and 15N chemical shift assignments of IPSEΔNLS
Meyer, N., Schramm, G., Sattler, M.
Biomol. NMR Assign. (2011), 5, 225-227, PubMed 21516468 , DOI 10.1007/s12104-011-9305-6 , Abstract

Related entities 1. IPSE/alpha-1, : 1 : 1 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance III - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	IPSE/alpha-1	[U-13C; U-15N]		1 mM
2	IPSE/alpha-1	[U-10% 13C]		1 mM

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance III - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	IPSE/alpha-1	[U-13C; U-15N]		1 mM
2	IPSE/alpha-1	[U-10% 13C]		1 mM

3 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance III - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	IPSE/alpha-1	[U-13C; U-15N]		1 mM
2	IPSE/alpha-1	[U-10% 13C]		1 mM

4 3D HNCACB

Instrument

Bruker Avance III - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	IPSE/alpha-1	[U-13C; U-15N]		1 mM
2	IPSE/alpha-1	[U-10% 13C]		1 mM

5 3D HCCH-TOCSY

Instrument

Bruker Avance III - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	IPSE/alpha-1	[U-13C; U-15N]		1 mM
2	IPSE/alpha-1	[U-10% 13C]		1 mM

6 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance III - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	IPSE/alpha-1	[U-13C; U-15N]		1 mM
2	IPSE/alpha-1	[U-10% 13C]		1 mM

7 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance III - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	IPSE/alpha-1	[U-13C; U-15N]		1 mM
2	IPSE/alpha-1	[U-10% 13C]		1 mM

8 3D 1H-15N NOESY

Instrument

Bruker Avance III - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Type	Concentration
1	IPSE/alpha-1	[U-13C; U-15N]		1 mM
2	IPSE/alpha-1	[U-10% 13C]		1 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17405_4aka.nef
Input source #2: Coordindates	4aka.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:23:CYS:SG	A:26:CYS:SG	unknown, CA 57.143 ppm	oxidized, CA 55.136, CB 41.156 ppm	2.035
A:59:CYS:SG	A:93:CYS:SG	oxidized, CA 56.187, CB 50.093 ppm	oxidized, CA 56.055, CB 48.727 ppm	2.029
A:111:CYS:SG	A:121:CYS:SG	oxidized, CA 55.686, CB 49.266 ppm	oxidized, CA 53.809, CB 44.763 ppm	2.021

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

-20-------30--------40--------50--------60--------70--------80--------90-------100-------110-------1
GADSCKYCLQLYDETYERGSYIEVYKSVGSLSPPWTPGSVCVPFVNDTKRERPYWYLFDNVNYTGRITGLGHGTCIDDFTKSGFKGISSIKRCIQTKDGK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GADSCKYCLQLYDETYERGSYIEVYKSVGSLSPPWTPGSVCVPFVNDTKRERPYWYLFDNVNYTGRITGLGHGTCIDDFTKSGFKGISSIKRCIQTKDGK
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

20----
VECINQ
||||||
VECINQ
------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	106	0	0	100.0

Content subtype: combined_17405_4aka.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_chem_shift_list_1	Warning	1199		100.0 (chain: A, length: 106)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	3089 (1)	noe	96.2 (chain: A, length: 106)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	161 (161)	.	99.1 (chain: A, length: 106)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 622
  - ¹³C chemical shifts: 475
  - ¹⁵N chemical shifts: 102
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 96.2%
- Total number of restraints: 3077
- Weight of restraints: 1.0 (3077)
- Potential type of restraints: square-well-parabolic (3077)
- Range of distance target values: 2.08, 3.65 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 99.1%
- Total number of restraints: 161
- Total number of restraints per polymer type: 161
- Weight of restraints: 1.0 (161)
- Potential type of restraints: square-well-parabolic (161)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A