BMRBj - BMREntryMaster

Found 1 Document (0.648 seconds)

BMRB: 17907

2LIW

NMR structure of HMG-ACPI domain from CurA module from Lyngbya majuscula

Authors

Busche, A.E., Gottstein, D., Hein, C., Ripin, N., Pader, I., Gu, L., Walsh, C.T., Sherman, D.H., Loehr, F., Guentert, P., Doetsch, V.

Assembly

HMG ACPI

Entity

1. HMG ACPI (polymer, Thiol state: not present), 99 monomers, 11260.44 Da Detail

SGLVPRGSHM TPQVNQVNLS EIKQVLKQQL AEALYTEESE IAEDQKFVDL GLDXIVGVEW TTTINQTYNL NLKATKLYDY PTLLELSGYI AQILSSQGT

2. PNS (non-polymer, Thiol state: not present), 358.348 Da
3. MAH (non-polymer, Thiol state: not present), 162.141 Da

Total weight

11780.929 Da

Max. entity weight

11260.44 Da

Source organism

Lyngbya majuscula

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.0 %, Completeness: 93.4 %, Completeness (bb): 95.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.4 % (1070 of 1145)	92.5 % (546 of 590)	93.5 % (416 of 445)	98.2 % (108 of 110)
Backbone	95.9 % (558 of 582)	95.5 % (190 of 199)	95.5 % (275 of 288)	97.9 % (93 of 95)
Sidechain	91.8 % (601 of 655)	91.0 % (356 of 391)	92.4 % (230 of 249)	100.0 % (15 of 15)
Aromatic	89.4 % (59 of 66)	93.9 % (31 of 33)	84.4 % (27 of 32)	100.0 % (1 of 1)
Methyl	87.5 % (119 of 136)	89.7 % (61 of 68)	85.3 % (58 of 68)

1. HMG ACPI

SGLVPRGSHM TPQVNQVNLS EIKQVLKQQL AEALYTEESE IAEDQKFVDL GLDXIVGVEW 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 and 50mM Glu; pH= 6.8

#	Name	Isotope labeling	Concentration
1	HMG_ACPI	[U-98% 15N]	1 mM
2	D2O	natural abundance	5 %
3	DSS	natural abundance	0.15 mM
4	Glutamate	natural abundance	50 mM
5	Arginine	natural abundance	50 mM
6	H2O	natural abundance	95 %

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
7	HMG_ACPI	[U-13C]	1 mM
8	D2O	natural abundance	5 %
9	DSS	natural abundance	0.15 mM
10	Arginine	natural abundance	50 mM
11	Glutamate	natural abundance	50 mM
12	H2O	natural abundance	95 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM HMG-ACPI in 25mM NaPi, 50mM NaCl, pH=6.8

#	Name	Isotope labeling	Concentration
13	HMG_ACPI	[U-13C] and [U-N15]	1 mM
14	D2O	natural abundance	0.15 mM
15	DSS	natural abundance	5 %
16	NaCL	natural abundance	50 mM
17	NaPi	natural abundance	25 mM
18	H2O	natural abundance	95 %

Sample #4

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

#	Name	Isotope labeling	Concentration
19	HMG_ACPI	[U-15N] and (13C)	1 mM
20	D2O	natural abundance	5 %
21	DSS	natural abundance	0.15 mM
22	Glutamate	natural abundance	50 mM
23	Arginine	natural abundance	50 mM
24	H2O	natural abundance	95 %

Protein Blocks Logo

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

Release date

2012-01-31

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. HMG ACPI, : 1 : 1 : 42 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 950 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 and 50mM Glu; pH= 6.8

#	Name	Isotope labeling	Concentration
1	HMG_ACPI	[U-98% 15N]	1 mM
2	D2O	natural abundance	5 %
3	DSS	natural abundance	0.15 mM
4	Glutamate	natural abundance	50 mM
5	Arginine	natural abundance	50 mM
6	H2O	natural abundance	95 %

2 3D HNCACB

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 in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
19	HMG_ACPI	[U-15N] and (13C)	1 mM
20	D2O	natural abundance	5 %
21	DSS	natural abundance	0.15 mM
22	Glutamate	natural abundance	50 mM
23	Arginine	natural abundance	50 mM
24	H2O	natural abundance	95 %

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 in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
19	HMG_ACPI	[U-15N] and (13C)	1 mM
20	D2O	natural abundance	5 %
21	DSS	natural abundance	0.15 mM
22	Glutamate	natural abundance	50 mM
23	Arginine	natural abundance	50 mM
24	H2O	natural abundance	95 %

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 in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
19	HMG_ACPI	[U-15N] and (13C)	1 mM
20	D2O	natural abundance	5 %
21	DSS	natural abundance	0.15 mM
22	Glutamate	natural abundance	50 mM
23	Arginine	natural abundance	50 mM
24	H2O	natural abundance	95 %

5 3D H(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 in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
19	HMG_ACPI	[U-15N] and (13C)	1 mM
20	D2O	natural abundance	5 %
21	DSS	natural abundance	0.15 mM
22	Glutamate	natural abundance	50 mM
23	Arginine	natural abundance	50 mM
24	H2O	natural abundance	95 %

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 in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
19	HMG_ACPI	[U-15N] and (13C)	1 mM
20	D2O	natural abundance	5 %
21	DSS	natural abundance	0.15 mM
22	Glutamate	natural abundance	50 mM
23	Arginine	natural abundance	50 mM
24	H2O	natural abundance	95 %

7 3D 1H-13C NOESY

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
7	HMG_ACPI	[U-13C]	1 mM
8	D2O	natural abundance	5 %
9	DSS	natural abundance	0.15 mM
10	Arginine	natural abundance	50 mM
11	Glutamate	natural abundance	50 mM
12	H2O	natural abundance	95 %

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 and 50mM Glu; pH= 6.8

#	Name	Isotope labeling	Concentration
1	HMG_ACPI	[U-98% 15N]	1 mM
2	D2O	natural abundance	5 %
3	DSS	natural abundance	0.15 mM
4	Glutamate	natural abundance	50 mM
5	Arginine	natural abundance	50 mM
6	H2O	natural abundance	95 %

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 in 50mM Arg/Glu pH=6.8

#	Name	Isotope labeling	Concentration
19	HMG_ACPI	[U-15N] and (13C)	1 mM
20	D2O	natural abundance	5 %
21	DSS	natural abundance	0.15 mM
22	Glutamate	natural abundance	50 mM
23	Arginine	natural abundance	50 mM
24	H2O	natural abundance	95 %

10 F1-13C/15N-filtered, F3-13C-seperated NOESY-HSQC

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM HMG-ACPI in 25mM NaPi, 50mM NaCl, pH=6.8

#	Name	Isotope labeling	Concentration
13	HMG_ACPI	[U-13C] and [U-N15]	1 mM
14	D2O	natural abundance	0.15 mM
15	DSS	natural abundance	5 %
16	NaCL	natural abundance	50 mM
17	NaPi	natural abundance	25 mM
18	H2O	natural abundance	95 %

11 2D F1/F2-13C/15N double-filtered NOESY

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 291 K, pH 6.8, Details 1mM HMG-ACPI in 25mM NaPi, 50mM NaCl, pH=6.8

#	Name	Isotope labeling	Concentration
13	HMG_ACPI	[U-13C] and [U-N15]	1 mM
14	D2O	natural abundance	0.15 mM
15	DSS	natural abundance	5 %
16	NaCL	natural abundance	50 mM
17	NaPi	natural abundance	25 mM
18	H2O	natural abundance	95 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17907_2liw.nef
Input source #2: Coordindates	2liw.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	Error

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)
1:54:SER:OG	2:1:PNS:P24	unknown	unknown	n/a
2:1:PNS:S44	3:1:MAH:C1	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	MAH	3-HYDROXY-3-METHYL-GLUTARIC ACID	Assigned chemical shifts
C	1	PNS	4'-PHOSPHOPANTETHEINE	Assigned chemical shifts

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_17907_2liw.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Error	1108		98.0 (chain: A, length: 99), 100.0 (chain: B, length: 1), 100.0 (chain: C, length: 1)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	3702 (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: Error
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 99, Sequence coverage: 98.0%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
  - Entity_assembly_ID: C, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 582
  - ¹³C chemical shifts: 418
  - ¹⁵N chemical shifts: 108
- Completeness of assignments
  - Entity_assemble_ID: B
  - Entity_assemble_ID: C
- 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

Comp_index_ID	Comp_ID
1	MAH

Comp_index_ID	Comp_ID
1	PNS

Covalent bonds

Saveframe: assembly
- Status: OK

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: 3700
- Weight of restraints: 1.0 (3700)
- Potential type of restraints: upper-bound-parabolic (3700)
- Range of distance target values: 2.38, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
  - Chain_ID: C
    None
- 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, Hydroxymethyl-gluconat-phosphopantheteine, PKS

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.648 seconds)

BMRB: 17907

Sample #1

Sample #2

Sample #3

Sample #4

Related entities 1. HMG ACPI, : 1 : 1 : 42 entities Detail

Experiments performed 11 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail