BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	94.1 % (1085 of 1153)	93.6 % (556 of 594)	93.8 % (420 of 448)	98.2 % (109 of 111)
Backbone	96.6 % (568 of 588)	96.0 % (193 of 201)	96.2 % (280 of 291)	99.0 % (95 of 96)
Sidechain	92.4 % (608 of 658)	92.4 % (363 of 393)	92.4 % (231 of 250)	93.3 % (14 of 15)
Aromatic	86.4 % (57 of 66)	90.9 % (30 of 33)	84.4 % (27 of 32)	0.0 % (0 of 1)
Methyl	86.8 % (118 of 136)	89.7 % (61 of 68)	83.8 % (57 of 68)

1. entity

SGLVPRGSHM TPQVNQVNLS EIKQVLKQQL AEALYTEESE IAEDQKFVDL GLDSIVGVEW TTTINQTYNL NLKATKLYDY PTLLELSGYI AQILSSQGT

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg?Glu pH=6.8

#	Name	Isotope labeling	Concentration
1	CurA	[U-15N]	1 mM
2	D2O	natural abundance	5 %
3	DSS	natural abundance	0.15 mM
4	Arginine	natural abundance	50 mM
5	Glutamate	natural abundance	50 mM
6	H2O	natural abundance	95 %
7	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
8	CurA	[U-13C]	1 mM
9	D2O	natural abundance	5 %
10	DSS	natural abundance	0.15 mM
11	Arginine	natural abundance	50 mM
12	Glutamate	natural abundance	50 mM
13	H2O	natural abundance	95 %
14	D2O	natural abundance	5 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
15	CurA	[U-15N],[U-13C]	1 mM
16	D2O	natural abundance	5 %
17	DSS	natural abundance	0.15 mM
18	Arginine	natural abundance	50 mM
19	Glutamate	natural abundance	50 mM
20	H2O	natural abundance	95 %
21	D2O	natural abundance	5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: -0.03 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: -0.03 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: 0.01 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291
³¹P	DSS	methyl protons	na	indirect	0.4048086

Referencing offset: -0.14 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2011-12-13

Citation

Characterization of molecular interactions between ACP and halogenase domains in the Curacin A polyketide synthase
Busche, A., Gottstein, D., Hein, C., Ripin, N., Pader, I., Tufar, P., Eisman, E.B., Gu, L., Walsh, C.T., Sherman, D.H., Lohr, F., Guntert, P., Dotsch, V.
ACS Chem. Biol. (2012), 7, 378-386, PubMed 22103656 , DOI 10.1021/cb200352q , Abstract

Related entities 1. CurA, : 1 : 1 : 48 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg?Glu pH=6.8

#	Name	Isotope labeling	Concentration
1	CurA	[U-15N]	1 mM
2	D2O	natural abundance	5 %
3	DSS	natural abundance	0.15 mM
4	Arginine	natural abundance	50 mM
5	Glutamate	natural abundance	50 mM
6	H2O	natural abundance	95 %
7	D2O	natural abundance	5 %

2 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
15	CurA	[U-15N],[U-13C]	1 mM
16	D2O	natural abundance	5 %
17	DSS	natural abundance	0.15 mM
18	Arginine	natural abundance	50 mM
19	Glutamate	natural abundance	50 mM
20	H2O	natural abundance	95 %
21	D2O	natural abundance	5 %

3 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
15	CurA	[U-15N],[U-13C]	1 mM
16	D2O	natural abundance	5 %
17	DSS	natural abundance	0.15 mM
18	Arginine	natural abundance	50 mM
19	Glutamate	natural abundance	50 mM
20	H2O	natural abundance	95 %
21	D2O	natural abundance	5 %

4 3D HNCACO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
15	CurA	[U-15N],[U-13C]	1 mM
16	D2O	natural abundance	5 %
17	DSS	natural abundance	0.15 mM
18	Arginine	natural abundance	50 mM
19	Glutamate	natural abundance	50 mM
20	H2O	natural abundance	95 %
21	D2O	natural abundance	5 %

5 3D H(CCCO)NH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
15	CurA	[U-15N],[U-13C]	1 mM
16	D2O	natural abundance	5 %
17	DSS	natural abundance	0.15 mM
18	Arginine	natural abundance	50 mM
19	Glutamate	natural abundance	50 mM
20	H2O	natural abundance	95 %
21	D2O	natural abundance	5 %

6 3D (H)C(CCO)NH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
15	CurA	[U-15N],[U-13C]	1 mM
16	D2O	natural abundance	5 %
17	DSS	natural abundance	0.15 mM
18	Arginine	natural abundance	50 mM
19	Glutamate	natural abundance	50 mM
20	H2O	natural abundance	95 %
21	D2O	natural abundance	5 %

7 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg?Glu pH=6.8

#	Name	Isotope labeling	Concentration
1	CurA	[U-15N]	1 mM
2	D2O	natural abundance	5 %
3	DSS	natural abundance	0.15 mM
4	Arginine	natural abundance	50 mM
5	Glutamate	natural abundance	50 mM
6	H2O	natural abundance	95 %
7	D2O	natural abundance	5 %

8 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
8	CurA	[U-13C]	1 mM
9	D2O	natural abundance	5 %
10	DSS	natural abundance	0.15 mM
11	Arginine	natural abundance	50 mM
12	Glutamate	natural abundance	50 mM
13	H2O	natural abundance	95 %
14	D2O	natural abundance	5 %

9 (H)CB(CGCC-TOCSY)Har

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM Holo ACPI in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
15	CurA	[U-15N],[U-13C]	1 mM
16	D2O	natural abundance	5 %
17	DSS	natural abundance	0.15 mM
18	Arginine	natural abundance	50 mM
19	Glutamate	natural abundance	50 mM
20	H2O	natural abundance	95 %
21	D2O	natural abundance	5 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17906_2liu.nef
Input source #2: Coordindates	2liu.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

----1940---1950------1960------1970------1980------1990------2000------2010------2020------2030----
SGLVPRGSHMTPQVNQVNLSEIKQVLKQQLAEALYTEESEIAEDQKFVDLGLDSIVGVEWTTTINQTYNLNLKATKLYDYPTLLELSGYIAQILSSQGT
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SGLVPRGSHMTPQVNQVNLSEIKQVLKQQLAEALYTEESEIAEDQKFVDLGLDSIVGVEWTTTINQTYNLNLKATKLYDYPTLLELSGYIAQILSSQGT
--------10--------20--------30--------40--------50--------60--------70--------80--------90---------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	99	0	0	100.0

Content subtype: combined_17906_2liu.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1090		99.0 (chain: A, length: 99)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	3809 (1)	noe	99.0 (chain: A, length: 99)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	162 (162)	.	91.9 (chain: A, length: 99)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 99.0%
- Total number of assignments
  - ¹H chemical shifts: 564
  - ¹³C chemical shifts: 418
  - ¹⁵N chemical shifts: 108
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	594	562	94.6
¹³C chemical shifts	448	418	93.3
¹⁵N chemical shifts	112	108	96.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	201	196	97.5
¹³C chemical shifts	198	190	96.0
¹⁵N chemical shifts	96	94	97.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	393	366	93.1
¹³C chemical shifts	250	228	91.2
¹⁵N chemical shifts	16	14	87.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	63	91.3
¹³C chemical shifts	69	55	79.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	33	30	90.9
¹³C chemical shifts	32	27	84.4
¹⁵N chemical shifts	1	0	0.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 99.0%
- Total number of restraints: 3807
- Weight of restraints: 1.0 (3807)
- Potential type of restraints: upper-bound-parabolic (3807)
- Range of distance target values: 2.4, 5.5 (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_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 91.9%
- Total number of restraints: 162
- Total number of restraints per polymer type: 162
- Weight of restraints: 1.0 (162)
- Potential type of restraints: square-well-parabolic (162)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords ACP, Holo state

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Found 1 Document (0.631 seconds)

BMRB: 17906

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. CurA, : 1 : 1 : 48 entities Detail

Experiments performed 9 experiments Detail

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NMR combined restraints 4 contents Detail