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BMRB: 17525

2LAI

ATR13 Chemical Shifts

Authors

Leonelli, L., Pelton, J.G., Wemmer, D.E., Staskawicz, B.J.

Assembly

ATR13

Entity

1. ATR13 (polymer, Thiol state: not present), 202 monomers, 22553.42 Da Detail

SFGLGKAQDP LDKFFSKIIF SGKPIETSYS AKGIHEKIIE AHDLHVSKSK NAPIQYASVM EYLKKTYPGP DIERIVSTLE RHDEVGAKDL GAKLRDALDR QSFGLGKAQD PLDKFFSKII FSGKPIETSY SAKGIHEKII EAHDLHVSKS KNAPIQYASV MEYLKKTYPG PDIERIVSTL ERHDEVGAKD LGAKLRDALD RQ

Formula weight

22553.42 Da

Source organism

Hyaloperonospora parasitica

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 46.0 %, Completeness: 38.4 %, Completeness (bb): 44.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	38.4 % (916 of 2388)	36.3 % (454 of 1252)	39.6 % (371 of 936)	45.5 % (91 of 200)
Backbone	44.5 % (531 of 1192)	45.3 % (185 of 408)	43.1 % (255 of 592)	47.4 % (91 of 192)
Sidechain	33.5 % (464 of 1384)	31.9 % (269 of 844)	36.7 % (195 of 532)	0.0 % (0 of 8)
Aromatic	13.1 % (23 of 176)	13.6 % (12 of 88)	12.5 % (11 of 88)
Methyl	47.2 % (100 of 212)	45.3 % (48 of 106)	49.1 % (52 of 106)

1. ATR13

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
6	ATR13	[U-98% 15N]	1 (±0.1) mM
7	potassium phosphate	natural abundance	20 (±1.0) mM
8	sodium chloride	natural abundance	150 (±5.0) mM
9	D2O	[U-99% 2H]	10 (±1.0) %
10	H2O	natural abundance	90 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
11	ATR13	[U-10% 13C; U-99% 15N]	1 (±0.1) mM
12	potassium phosphate	natural abundance	20 (±1.0) mM
13	sodium chloride	natural abundance	150 (±5.0) mM
14	D2O	[U-99% 2H]	10 (±1.0) %
15	H2O	natural abundance	90 %

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
16	ATR13	[U-98% 15N]	1 (±0.1) mM
17	potassium phosphate	natural abundance	20 (±1.0) mM
18	sodium chloride	natural abundance	150 (±5.0) mM
19	D2O	[U-99% 2H]	10 (±1.0) %
20	Pf1 phage	natural abundance	12 (±1.0) mg/mL
21	H2O	natural abundance	90 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.41 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.41 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.07 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.2 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2012-01-17

Citation

Structural elucidation and functional characterization of the Hyaloperonospora arabidopsidis effector protein ATR13
Leonelli, L., Pelton, J., Schoeffler, A., Dahlbeck, D., Berger, J., Wemmer, D.E., Staskawicz, B.
PLoS Pathog. (2011), 7, e1002428-e1002428, PubMed 22194684 , DOI 10.1371/journal.ppat.1002428 , Abstract

Related entities 1. ATR13, : 1 entities Detail

Experiments performed 18 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
6	ATR13	[U-98% 15N]	1 (±0.1) mM
7	potassium phosphate	natural abundance	20 (±1.0) mM
8	sodium chloride	natural abundance	150 (±5.0) mM
9	D2O	[U-99% 2H]	10 (±1.0) %
10	H2O	natural abundance	90 %

2 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

4 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

5 3D HN(CA)CO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

6 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
6	ATR13	[U-98% 15N]	1 (±0.1) mM
7	potassium phosphate	natural abundance	20 (±1.0) mM
8	sodium chloride	natural abundance	150 (±5.0) mM
9	D2O	[U-99% 2H]	10 (±1.0) %
10	H2O	natural abundance	90 %

7 3D HCCH-TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

8 3D (H)CCH-TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

9 3D (H)CCH-COSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

10 3D 1H-15N TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

11 3D H(CCO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

12 3D C(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

13 3D HCCH-COSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

14 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance II - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
1	ATR13	[U-100% 13C; U-100% 15N]	1 (±0.1) mM
2	potassium phosphate	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	150 (±5.0) mM
4	D2O	[U-99% 2H]	10 (±0.5) %
5	H2O	natural abundance	90 %

15 3D HNHA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
6	ATR13	[U-98% 15N]	1 (±0.1) mM
7	potassium phosphate	natural abundance	20 (±1.0) mM
8	sodium chloride	natural abundance	150 (±5.0) mM
9	D2O	[U-99% 2H]	10 (±1.0) %
10	H2O	natural abundance	90 %

16 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
11	ATR13	[U-10% 13C; U-99% 15N]	1 (±0.1) mM
12	potassium phosphate	natural abundance	20 (±1.0) mM
13	sodium chloride	natural abundance	150 (±5.0) mM
14	D2O	[U-99% 2H]	10 (±1.0) %
15	H2O	natural abundance	90 %

17 2D IPAP

Instrument

Bruker Avance - 800 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
16	ATR13	[U-98% 15N]	1 (±0.1) mM
17	potassium phosphate	natural abundance	20 (±1.0) mM
18	sodium chloride	natural abundance	150 (±5.0) mM
19	D2O	[U-99% 2H]	10 (±1.0) %
20	Pf1 phage	natural abundance	12 (±1.0) mg/mL
21	H2O	natural abundance	90 %

18 2D 15N Heteronuclear NOE

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±2) K, pH 7.1 (±0.1)

#	Name	Isotope labeling	Concentration
6	ATR13	[U-98% 15N]	1 (±0.1) mM
7	potassium phosphate	natural abundance	20 (±1.0) mM
8	sodium chloride	natural abundance	150 (±5.0) mM
9	D2O	[U-99% 2H]	10 (±1.0) %
10	H2O	natural abundance	90 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_17525_2lai.nef
Input source #2: Coordindates	2lai.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--------90-------100-------110-------120-------130-------140-------150---
SFGLGKAQDPLDKFFSKIIFSGKPIETSYSAKGIHEKIIEAHDLHVSKSKNAPIQYASVMEYLKKTYPGPDIERIVSTLERHDEVGAKDLGAKLRDALDR
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SFGLGKAQDPLDKFFSKIIFSGKPIETSYSAKGIHEKIIEAHDLHVSKSKNAPIQYASVMEYLKKTYPGPDIERIVSTLERHDEVGAKDLGAKLRDALDR
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-
Q
|
Q
-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	101	0	0	100.0

Content subtype: combined_17525_2lai.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	800		77.2 (chain: A, length: 101)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	571 (1)	noe	69.3 (chain: A, length: 101)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	28 (1)	hbond	23.8 (chain: A, length: 101)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	43 (43)	.	60.4 (chain: A, length: 101)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_5	Warning	27 (27)	.	26.7 (chain: A, length: 101)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 77.2%
- Total number of assignments
  - ¹H chemical shifts: 403
  - ¹³C chemical shifts: 320
  - ¹⁵N chemical shifts: 77
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	626	403	64.4
¹³C chemical shifts	468	320	68.4
¹⁵N chemical shifts	104	77	74.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	204	160	78.4
¹³C chemical shifts	202	149	73.8
¹⁵N chemical shifts	96	77	80.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	422	243	57.6
¹³C chemical shifts	266	171	64.3
¹⁵N chemical shifts	8	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	54	38	70.4
¹³C chemical shifts	54	42	77.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	11	25.0
¹³C chemical shifts	44	11	25.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 69.3%
- Total number of restraints: 569
- Weight of restraints: 1.0 (569)
- Potential type of restraints: square-well-parabolic (569)
- Range of distance target values: 2.1, 3.4 (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: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 23.8%
  - Total number of restraints: 28
  - Weight of restraints: 1.0 (28)
  - Potential type of restraints: square-well-parabolic (28)
  - Range of distance target values: 1.9, 2.85 (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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 60.4%
- Total number of restraints: 43
- Total number of restraints per polymer type: 43
- Weight of restraints: 1.0 (43)
- Potential type of restraints: square-well-parabolic (43)
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_5
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 26.7%
- Total number of restraints: 27
- Potential type of restraints: undefined (27)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue

Keywords nucleolar localization

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Found 1 Document (0.836 seconds)

BMRB: 17525

Sample #1

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. ATR13, : 1 entities Detail

Experiments performed 18 experiments Detail

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NMR combined restraints 6 contents Detail