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BMRB: 25688

2N50

Novel Structural Components Contribute to the High Thermal Stability of Acyl Carrier Protein from Enterococcus faecalis

Authors

Park, Y., Jung, M., Song, H., Jeong, K., Kim, Y.

Assembly

Acyl Carrier Protein monomer

Entity

1. Acyl Carrier Protein monomer (polymer, Thiol state: not present), 79 monomers, 8834.586 Da Detail

MTREEVLQKV AKIISNHFDI EADQVTDQLN IKDDLNADSI SVMEFVLELE DEFGTEISDE DAEKIETVGA AVDYIVSNS

Formula weight

8834.586 Da

Source organism

Enterococcus faecalis

Exptl. method

Refine. method

distance geometry

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 83.5 %, Completeness (bb): 84.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.5 % (740 of 886)	92.9 % (421 of 453)	69.5 % (241 of 347)	90.7 % (78 of 86)
Backbone	84.0 % (398 of 474)	98.1 % (157 of 160)	69.4 % (163 of 235)	98.7 % (78 of 79)
Sidechain	84.7 % (414 of 489)	90.1 % (264 of 293)	79.4 % (150 of 189)	0.0 % (0 of 7)
Aromatic	54.8 % (23 of 42)	100.0 % (21 of 21)	9.5 % (2 of 21)
Methyl	83.7 % (87 of 104)	82.7 % (43 of 52)	84.6 % (44 of 52)

1. entity

MTREEVLQKV AKIISNHFDI EADQVTDQLN IKDDLNADSI SVMEFVLELE DEFGTEISDE DAEKIETVGA AVDYIVSNS

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 25 K, pH 6.1

#	Name	Isotope labeling	Type	Concentration
1	ENTITY	[U-100% 13C; U-100% 15N]		0.0 ~ 0.0 mM
2	MES	natural abundance		25 mM
3	Cacl2	natural abundance		5 mM
4	DTT	natural abundance		5 mM
5	D2O	[U-99% 2H]		10 %
6	H2O	natural abundance		90 %

LACS Plot; CA

Referencing offset: -0.48 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.48 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.01 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N50, Strand ID: A Detail

Release date

2015-12-06

Citation

Novel Structural Components Contribute to the High Thermal Stability of Acyl Carrier Protein from Enterococcus faecalis
Park, Y., Jung, M., Song, H., Jeong, K., Bang, E., Hwang, G., Kim, Y.
J. Biol. Chem. (2015), 291, 1692-1702, PubMed 26631734 , DOI 10.1074/jbc.M115.674408 , Abstract

Related entities 1. Acyl Carrier Protein monomer, : 1 : 254 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 25 K, pH 6.1

#	Name	Isotope labeling	Type	Concentration
1	ENTITY	[U-100% 13C; U-100% 15N]		0.0 ~ 0.0 mM
2	MES	natural abundance		25 mM
3	Cacl2	natural abundance		5 mM
4	DTT	natural abundance		5 mM
5	D2O	[U-99% 2H]		10 %
6	H2O	natural abundance		90 %

2 2D 1H-1H NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 25 K, pH 6.1

#	Name	Isotope labeling	Type	Concentration
1	ENTITY	[U-100% 13C; U-100% 15N]		0.0 ~ 0.0 mM
2	MES	natural abundance		25 mM
3	Cacl2	natural abundance		5 mM
4	DTT	natural abundance		5 mM
5	D2O	[U-99% 2H]		10 %
6	H2O	natural abundance		90 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 25 K, pH 6.1

#	Name	Isotope labeling	Type	Concentration
1	ENTITY	[U-100% 13C; U-100% 15N]		0.0 ~ 0.0 mM
2	MES	natural abundance		25 mM
3	Cacl2	natural abundance		5 mM
4	DTT	natural abundance		5 mM
5	D2O	[U-99% 2H]		10 %
6	H2O	natural abundance		90 %

4 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 25 K, pH 6.1

#	Name	Isotope labeling	Type	Concentration
1	ENTITY	[U-100% 13C; U-100% 15N]		0.0 ~ 0.0 mM
2	MES	natural abundance		25 mM
3	Cacl2	natural abundance		5 mM
4	DTT	natural abundance		5 mM
5	D2O	[U-99% 2H]		10 %
6	H2O	natural abundance		90 %

5 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 25 K, pH 6.1

#	Name	Isotope labeling	Type	Concentration
1	ENTITY	[U-100% 13C; U-100% 15N]		0.0 ~ 0.0 mM
2	MES	natural abundance		25 mM
3	Cacl2	natural abundance		5 mM
4	DTT	natural abundance		5 mM
5	D2O	[U-99% 2H]		10 %
6	H2O	natural abundance		90 %

6 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 25 K, pH 6.1

#	Name	Isotope labeling	Type	Concentration
1	ENTITY	[U-100% 13C; U-100% 15N]		0.0 ~ 0.0 mM
2	MES	natural abundance		25 mM
3	Cacl2	natural abundance		5 mM
4	DTT	natural abundance		5 mM
5	D2O	[U-99% 2H]		10 %
6	H2O	natural abundance		90 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 25 K, pH 6.1

#	Name	Isotope labeling	Type	Concentration
1	ENTITY	[U-100% 13C; U-100% 15N]		0.0 ~ 0.0 mM
2	MES	natural abundance		25 mM
3	Cacl2	natural abundance		5 mM
4	DTT	natural abundance		5 mM
5	D2O	[U-99% 2H]		10 %
6	H2O	natural abundance		90 %

8 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 25 K, pH 6.1

#	Name	Isotope labeling	Type	Concentration
1	ENTITY	[U-100% 13C; U-100% 15N]		0.0 ~ 0.0 mM
2	MES	natural abundance		25 mM
3	Cacl2	natural abundance		5 mM
4	DTT	natural abundance		5 mM
5	D2O	[U-99% 2H]		10 %
6	H2O	natural abundance		90 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_25688_2n50.nef
Input source #2: Coordindates	2n50.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---------
MTREEVLQKVAKIISNHFDIEADQVTDQLNIKDDLNADSISVMEFVLELEDEFGTEISDEDAEKIETVGAAVDYIVSNS
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MTREEVLQKVAKIISNHFDIEADQVTDQLNIKDDLNADSISVMEFVLELEDEFGTEISDEDAEKIETVGAAVDYIVSNS

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	79	0	0	100.0

Content subtype: combined_25688_2n50.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	732		100.0 (chain: A, length: 79)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	1875 (1)	noe	98.7 (chain: A, length: 79)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 79, Sequence coverage: 100.0%
- Total number of assignments
  - ¹³C chemical shifts: 229
  - ¹H chemical shifts: 425
  - ¹⁵N chemical shifts: 78
- 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

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 79, Sequence coverage: 98.7%
- Total number of restraints: 1875
- Weight of restraints: 1.0 (1875)
- Potential type of restraints: upper-bound-parabolic (1875)
- Range of distance target values: 2.28, 6.0 (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

Keywords Acyl carrier protein, Enterococcus faecalis, Fatty acid synthase, Nuclear magnetic resonance, Protein structure