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Found 1 Document (1.715 seconds)

BMRB: 16085

2ML8

1H, 13C, 15N Chemical Shift Assignment for Saccharomyces cerevisiae Acyl Carrier Protein.

Authors

Perez, D.R.

Assembly

ACP single polypeptide chain

Entity

1. ACP single polypeptide chain (polymer, Thiol state: not present), 183 monomers, 19792.24 Da Detail

MGSSHHHHHH ENLYFQSNAE IADEPVKASL LLHVLVAHKL KKSLDSIPMS KTIKDLVGGK STVQNEILGD LGKEFGTTPE KPEETPLEEL AETFQDTFSG ALGKQSSSLL SRLISSKMPG GFTITVARKY LQTRWGLPSG RQDGVLLVAL SNEPAARLGS EADAKAFLDS MAQKYASIVG VDL

Formula weight

19792.24 Da

Source organism

Saccharomyces cerevisiae

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.5 %, Completeness: 91.1 %, Completeness (bb): 91.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.1 % (1893 of 2079)	91.0 % (979 of 1076)	90.7 % (740 of 816)	93.0 % (174 of 187)
Backbone	91.6 % (991 of 1082)	91.7 % (342 of 373)	90.8 % (485 of 534)	93.7 % (164 of 175)
Sidechain	90.7 % (1057 of 1165)	90.6 % (637 of 703)	91.1 % (410 of 450)	83.3 % (10 of 12)
Aromatic	67.2 % (86 of 128)	67.2 % (43 of 64)	66.7 % (42 of 63)	100.0 % (1 of 1)
Methyl	97.7 % (209 of 214)	97.2 % (104 of 107)	98.1 % (105 of 107)

1. Acyl Carrier Protein

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	Acyl Carrier Protein	[U-13C; U-15N]		1 mM
2	KH2PO4 : K2HPO4 (0.685 : 0.315) buffer	natural abundance		52 mM

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: 0.1 ppm, Outliers: 4 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: 0.1 ppm, Outliers: 4 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: 0.09 ppm, Outliers: 1 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: 0.68 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2ML8, Strand ID: A Detail

Release date

2009-04-15

Citation

1H, 15N, 13C resonance assignment of the acyl carrier protein subunit of the Saccharomyces cerevisiae fatty acid synthase
Perez, D.R., Wider, G.
Biomol. NMR Assign. (2009), 3, 133-136, PubMed 19636964 , DOI 10.1007/s12104-009-9158-4 , Abstract

Related entities 1. ACP single polypeptide chain, : 1 : 13 : 13 entities Detail

Interaction partners 1. ACP single polypeptide chain, : 38 interactors Detail

More details for 38 interactors identified by 9 citations

Experiments performed 5 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_16085_2ml8.nef
Input source #2: Coordindates	2ml8.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

120-----130-------140-------150-------160-------170-------180-------190-------200-------210-------22
MGSSHHHHHHENLYFQSNAEIADEPVKASLLLHVLVAHKLKKSLDSIPMSKTIKDLVGGKSTVQNEILGDLGKEFGTTPEKPEETPLEELAETFQDTFSG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGSSHHHHHHENLYFQSNAEIADEPVKASLLLHVLVAHKLKKSLDSIPMSKTIKDLVGGKSTVQNEILGDLGKEFGTTPEKPEETPLEELAETFQDTFSG
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

0-------230-------240-------250-------260-------270-------280-------290-------300--
ALGKQSSSLLSRLISSKMPGGFTITVARKYLQTRWGLPSGRQDGVLLVALSNEPAARLGSEADAKAFLDSMAQKYASIVGVDL
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ALGKQSSSLLSRLISSKMPGGFTITVARKYLQTRWGLPSGRQDGVLLVALSNEPAARLGSEADAKAFLDSMAQKYASIVGVDL
-------110-------120-------130-------140-------150-------160-------170-------180---

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	183	0	0	100.0

Content subtype: combined_16085_2ml8.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1859		90.2 (chain: A, length: 183)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	5391 (1)	noe	97.8 (chain: A, length: 183)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 183, Sequence coverage: 90.2%
- Total number of assignments
  - ¹H chemical shifts: 965
  - ¹³C chemical shifts: 725
  - ¹⁵N chemical shifts: 169
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
270	SER	HG	5.555

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1076	964	89.6
¹³C chemical shifts	816	725	88.8
¹⁵N chemical shifts	192	169	88.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	373	335	89.8
¹³C chemical shifts	366	320	87.4
¹⁵N chemical shifts	175	156	89.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	703	629	89.5
¹³C chemical shifts	450	405	90.0
¹⁵N chemical shifts	17	13	76.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	111	108	97.3
¹³C chemical shifts	111	108	97.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	64	43	67.2
¹³C chemical shifts	63	42	66.7
¹⁵N chemical shifts	1	1	100.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 183, Sequence coverage: 97.8%
- Total number of restraints: 5344
- Weight of restraints: 1.0 (5344)
- Potential type of restraints: upper-bound-parabolic (5344)
- Range of distance target values: 2.21, 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

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Found 1 Document (1.715 seconds)

BMRB: 16085

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. ACP single polypeptide chain, : 1 : 13 : 13 entities Detail

Interaction partners 1. ACP single polypeptide chain, : 38 interactors Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 3 contents Detail