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BMRB: 26021

2NCG

Sr33 Coiled-coil domain

Authors

Lavrencic, P., Mobli, M.

Assembly

Sr33 Coiled-coil domain

Entity

1. Sr33 Coiled-coil domain (polymer, Thiol state: not present), 118 monomers, 13115.14 Da Detail

SNAGAIAKLI PKLGELLVGE YKLHKGVKKN IEDLLKELKT MNAALIKIGE VPPDQLDSQD KLWADEVREL SYVIEDAVDK FLVRVHGVEP DDNTNGFKGL MKRTTKLLKK VVDKHGIA

Formula weight

13115.14 Da

Source organism

Triticum aestivum

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 83.6 %, Completeness (bb): 87.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.6 % (1176 of 1407)	78.7 % (579 of 736)	86.9 % (477 of 549)	98.4 % (120 of 122)
Backbone	87.9 % (615 of 700)	80.5 % (194 of 241)	89.6 % (309 of 345)	98.2 % (112 of 114)
Sidechain	81.1 % (662 of 816)	77.8 % (385 of 495)	85.9 % (269 of 313)	100.0 % (8 of 8)
Aromatic	86.7 % (52 of 60)	100.0 % (30 of 30)	72.4 % (21 of 29)	100.0 % (1 of 1)
Methyl	85.0 % (136 of 160)	77.5 % (62 of 80)	92.5 % (74 of 80)

1. entity

SNAGAIAKLI PKLGELLVGE YKLHKGVKKN IEDLLKELKT MNAALIKIGE VPPDQLDSQD KLWADEVREL SYVIEDAVDK FLVRVHGVEP DDNTNGFKGL MKRTTKLLKK VVDKHGIA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.21 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.21 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.05 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.48 ppm, Outliers: 5 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2NCG, Strand ID: A Detail

Release date

2016-10-12

Citation

The CC domain structure from the wheat stem rust resistance protein Sr33 challenges paradigms for dimerization in plant NLR proteins
Casey, L.W., Lavrencic, P., Bentham, A.R., Cesari, S., Ericsson, D.J., Croll, T., Turk, D., Anderson, P.A., Mark, A.E., Dodds, P.N., Mobli, M., Kobe, B., Williams, S.J.
Proc. Natl. Acad. Sci. U. S. A. (2016), PubMed 27791121 , DOI 10.1073/pnas.1609922113 , Abstract

Related entities 1. Sr33 Coiled-coil domain, : 1 : 85 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

2 3D CBCA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

3 3D HNCACB

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

4 3D HNCO

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

5 3D HCACO

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

6 3D HCCH-COSY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

8 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

9 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

10 3D HBHA(CO)NH

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		450 uM
2	HEPES	natural abundance		10 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_26021_2ncg.nef
Input source #2: Coordindates	2ncg.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

------10--------20--------30--------40--------50--------60--------70--------80--------90-------100--
SNAGAIAKLIPKLGELLVGEYKLHKGVKKNIEDLLKELKTMNAALIKIGEVPPDQLDSQDKLWADEVRELSYVIEDAVDKFLVRVHGVEPDDNTNGFKGL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SNAGAIAKLIPKLGELLVGEYKLHKGVKKNIEDLLKELKTMNAALIKIGEVPPDQLDSQDKLWADEVRELSYVIEDAVDKFLVRVHGVEPDDNTNGFKGL
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-----110-------120
MKRTTKLLKKVVDKHGIA
||||||||||||||||||
MKRTTKLLKKVVDKHGIA
-------110--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	118	0	0	100.0

Content subtype: combined_26021_2ncg.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1327		100.0 (chain: A, length: 118)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	2270 (1)	noe	95.8 (chain: A, length: 118)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	224 (224)	.	100.0 (chain: A, length: 118)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 701
  - ¹³C chemical shifts: 506
  - ¹⁵N chemical shifts: 120
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 95.8%
- Total number of restraints: 2270
- Weight of restraints: 1.0 (2270)
- Potential type of restraints: upper-bound-parabolic (2270)
- Range of distance target values: 2.25, 5.91 (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: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 100.0%
- Total number of restraints: 224
- Total number of restraints per polymer type: 224
- Weight of restraints: 1.0 (224)
- Potential type of restraints: square-well-parabolic (224)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Sr33, coiled-coil domain