BMRBj - BMREntryMaster

Found 1 Document (0.493 seconds)

BMRB: 17355

2L9F

NMR solution structure of meACP

Authors

Lim, J., Yang, D., Rong, K., Murugan, E., Ho, L.C.L., Liang, Z.

Assembly

meACP

Entity

1. meACP (polymer, Thiol state: not present), 102 monomers, 11204.49 Da Detail

MARADDTALP AATGALELVR HLVAERAELP VEVLRDDSRF LDDLHMSSIT VGQLVNEAAR AMGLSAVAMP TNFATATVRE MAEALEARER EAPHLEHHHH HH

Formula weight

11204.49 Da

Source organism

Micromonospora echinospora

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.1 %, Completeness: 79.0 %, Completeness (bb): 79.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.0 % (872 of 1104)	82.2 % (463 of 563)	71.4 % (314 of 440)	94.1 % (95 of 101)
Backbone	79.5 % (480 of 604)	95.1 % (193 of 203)	64.4 % (195 of 303)	93.9 % (92 of 98)
Sidechain	81.0 % (485 of 599)	75.0 % (270 of 360)	89.8 % (212 of 236)	100.0 % (3 of 3)
Aromatic	50.0 % (28 of 56)	50.0 % (14 of 28)	50.0 % (14 of 28)
Methyl	100.0 % (134 of 134)	100.0 % (67 of 67)	100.0 % (67 of 67)

1. meACP

MARADDTALP AATGALELVR HLVAERAELP VEVLRDDSRF LDDLHMSSIT VGQLVNEAAR AMGLSAVAMP TNFATATVRE MAEALEARER EAPHLEHHHH HH

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.85

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		50 mM
2	sodium chloride	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	EDTA	natural abundance		1 mM
5	meACP	[U-99% 13C; U-99% 15N]		1 mM
6	H2O	natural abundance		95 %
7	D2O	natural abundance		5 %

LACS Plot; CA

Referencing offset: -0.13 ppm, Outliers: 4 Detail

LACS Plot; CB

Referencing offset: -0.13 ppm, Outliers: 4 Detail

LACS Plot; HA

Referencing offset: 0.07 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 10 models in PDB: 2L9F, Strand ID: A Detail

Release date

2012-07-24

Citation

Solution structures of the acyl carrier protein domain from the highly reducing type I iterative polyketide synthase CalE8
Lim, J., Rong, K., Murugan, E., Ho, L.C.L., Liang, Z., Yang, D.
PLoS One (2011), 6, e20549-e20549, PubMed 21674045 , DOI 10.1371/journal.pone.0020549 , Abstract

Related entities 1. meACP, : 1 : 4 entities Detail

Experiments performed 6 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.85

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		50 mM
2	sodium chloride	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	EDTA	natural abundance		1 mM
5	meACP	[U-99% 13C; U-99% 15N]		1 mM
6	H2O	natural abundance		95 %
7	D2O	natural abundance		5 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.85

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		50 mM
2	sodium chloride	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	EDTA	natural abundance		1 mM
5	meACP	[U-99% 13C; U-99% 15N]		1 mM
6	H2O	natural abundance		95 %
7	D2O	natural abundance		5 %

3 3D HNCA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.85

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		50 mM
2	sodium chloride	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	EDTA	natural abundance		1 mM
5	meACP	[U-99% 13C; U-99% 15N]		1 mM
6	H2O	natural abundance		95 %
7	D2O	natural abundance		5 %

4 3D HN(CO)CA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.85

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		50 mM
2	sodium chloride	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	EDTA	natural abundance		1 mM
5	meACP	[U-99% 13C; U-99% 15N]		1 mM
6	H2O	natural abundance		95 %
7	D2O	natural abundance		5 %

5 4D timeshared15N-13C edited NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.85

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		50 mM
2	sodium chloride	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	EDTA	natural abundance		1 mM
5	meACP	[U-99% 13C; U-99% 15N]		1 mM
6	H2O	natural abundance		95 %
7	D2O	natural abundance		5 %

6 3D MQ-(H)CCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.85

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		50 mM
2	sodium chloride	natural abundance		50 mM
3	DTT	natural abundance		1 mM
4	EDTA	natural abundance		1 mM
5	meACP	[U-99% 13C; U-99% 15N]		1 mM
6	H2O	natural abundance		95 %
7	D2O	natural abundance		5 %

NMR combined restraints 11 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17355_2l9f.nef
Input source #2: Coordindates	2l9f.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--------80--------90-------100
MARADDTALPAATGALELVRHLVAERAELPVEVLRDDSRFLDDLHMSSITVGQLVNEAARAMGLSAVAMPTNFATATVREMAEALEAREREAPHLEHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MARADDTALPAATGALELVRHLVAERAELPVEVLRDDSRFLDDLHMSSITVGQLVNEAARAMGLSAVAMPTNFATATVREMAEALEAREREAPHLEHHHH

--
HH
||
HH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	102	0	0	100.0

Content subtype: combined_17355_2l9f.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	847		95.1 (chain: A, length: 102)
1	Distance restraints	DYANA/DIANA_distance_constraints_8	OK	102 (1)	noe	68.6 (chain: A, length: 102)
2	Distance restraints	DYANA/DIANA_distance_constraints_4	Warning	85 (1)	noe	22.5 (chain: A, length: 102)
3	Distance restraints	DYANA/DIANA_distance_constraints_6	Warning	1209 (1)	noe	86.3 (chain: A, length: 102)
4	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	85 (1)	noe	22.5 (chain: A, length: 102)
5	Distance restraints	DYANA/DIANA_distance_constraints_7	Warning	910 (1)	noe	94.1 (chain: A, length: 102)
6	Distance restraints	DYANA/DIANA_distance_constraints_10	OK	102 (1)	noe	68.6 (chain: A, length: 102)
7	Distance restraints	DYANA/DIANA_distance_constraints_9	OK	102 (1)	noe	68.6 (chain: A, length: 102)
8	Distance restraints	DYANA/DIANA_distance_constraints_5	Warning	1209 (1)	noe	86.3 (chain: A, length: 102)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	125 (125)	.	83.3 (chain: A, length: 102)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 95.1%
- Total number of assignments
  - ¹H chemical shifts: 449
  - ¹³C chemical shifts: 304
  - ¹⁵N chemical shifts: 94
- 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

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_8
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 68.6%
- Total number of restraints: 102
- Weight of restraints: 1.0 (102)
- Potential type of restraints: upper-bound-parabolic (102)
- Range of distance target values: 5.5, 5.5 (Å)
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: DYANA/DIANA_distance_constraints_4
  - Status: Warning
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 22.5%
  - Total number of restraints: 85
  - Weight of restraints: 1.0 (85)
  - Potential type of restraints: upper-bound-parabolic (85)
  - Range of distance target values: 2.8, 5.5 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map
  - Saveframe: DYANA/DIANA_distance_constraints_6
    - Status: Warning
    - Experiment type: noe
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 86.3%
    - Total number of restraints: 1209
    - Weight of restraints: 1.0 (1209)
    - Potential type of restraints: upper-bound-parabolic (1209)
    - Range of distance target values: 2.8, 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
    - Saveframe: DYANA/DIANA_distance_constraints_3
      - Status: Warning
      - Experiment type: noe
      - Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 22.5%
      - Total number of restraints: 85
        Intra-residue restraints, i = j : 12
        Sequential restraints, | i - j | = 1 : 4
        Backbone-side chain: 2
        Side chain-side chain: 2
        Medium range restraints, 1 < | i - j | < 5 : 25
        Side chain-side chain: 25
        Long range restraints, | i - j | >= 5 : 44
      - Weight of restraints: 1.0 (85)
        Intra-residue restraints, i = j : 1.0 (12)
        Sequential restraints, | i - j | = 1 : 1.0 (4)
        Backbone-side chain: 1.0 (2)
        Side chain-side chain: 1.0 (2)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (25)
        Side chain-side chain: 1.0 (25)
        Long range restraints, | i - j | >= 5 : 1.0 (44)
      - Potential type of restraints: lower-bound-parabolic (85)
        Intra-residue restraints, i = j : lower-bound-parabolic (12)
        Sequential restraints, | i - j | = 1 : lower-bound-parabolic (4)
        Backbone-side chain: lower-bound-parabolic (2)
        Side chain-side chain: lower-bound-parabolic (2)
        Medium range restraints, 1 < | i - j | < 5 : lower-bound-parabolic (25)
        Side chain-side chain: lower-bound-parabolic (25)
        Long range restraints, | i - j | >= 5 : lower-bound-parabolic (44)
      - Range of distance target values: 1.8, 1.8 (Å)
      - Distance restraints per residue
        Chain_ID: A
      - Distance restraints on contact map
      - Saveframe: DYANA/DIANA_distance_constraints_7
        Status: Warning
        Experiment type: noe
        Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 94.1%
        --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MARADDTALPAATGALELVRHLVAERAELPVEVLRDDSRFLDDLHMSSITVGQLVNEAARAMGLSAVAMPTNFATATVREMAEALEAREREAPHLEHHHH   ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||   ..RADDTALPAATGALELVRHLVAERAELPVEVLRDDSRFLDDLHMSSITVGQLVNEAARAMGLSAVAMPTNFATATVREMAEALEAREREAPHLEHH --------10--------20--------30--------40--------50--------60--------70--------80--------90-------- -- HH
        Total number of restraints: 910
        Intra-residue restraints, i = j : 310
        Sequential restraints, | i - j | = 1 : 327
        Backbone-backbone: 107
        Backbone-side chain: 219
        Side chain-side chain: 1
        Medium range restraints, 1 < | i - j | < 5 : 198
        Backbone-backbone: 101
        Backbone-side chain: 91
        Side chain-side chain: 6
        Long range restraints, | i - j | >= 5 : 75
        Weight of restraints: 1.0 (910)
        Intra-residue restraints, i = j : 1.0 (310)
        Sequential restraints, | i - j | = 1 : 1.0 (327)
        Backbone-backbone: 1.0 (107)
        Backbone-side chain: 1.0 (219)
        Side chain-side chain: 1.0 (1)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (198)
        Backbone-backbone: 1.0 (101)
        Backbone-side chain: 1.0 (91)
        Side chain-side chain: 1.0 (6)
        Long range restraints, | i - j | >= 5 : 1.0 (75)
        Potential type of restraints: lower-bound-parabolic (910)
        Intra-residue restraints, i = j : lower-bound-parabolic (310)
        Sequential restraints, | i - j | = 1 : lower-bound-parabolic (327)
        Backbone-backbone: lower-bound-parabolic (107)
        Backbone-side chain: lower-bound-parabolic (219)
        Side chain-side chain: lower-bound-parabolic (1)
        Medium range restraints, 1 < | i - j | < 5 : lower-bound-parabolic (198)
        Backbone-backbone: lower-bound-parabolic (101)
        Backbone-side chain: lower-bound-parabolic (91)
        Side chain-side chain: lower-bound-parabolic (6)
        Long range restraints, | i - j | >= 5 : lower-bound-parabolic (75)
        Range of distance target values: 1.8, 1.8 (Å)
        Distance restraints per residue
        Chain_ID: A
        Distance restraints on contact map
        Chain_ID_1: A - Chain_ID_2: A
        Saveframe: DYANA/DIANA_distance_constraints_10
        Status: OK
        Experiment type: noe
        Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 68.6%
        --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MARADDTALPAATGALELVRHLVAERAELPVEVLRDDSRFLDDLHMSSITVGQLVNEAARAMGLSAVAMPTNFATATVREMAEALEAREREAPHLEHHHH              |||||||||||||||| |||| |||||||||||   ||||||||||||||| |||| || ||| |||||||||||||||         .............GALELVRHLVAERAEL.VEVL.DDSRFLDDLHM...TVGQLVNEAARAMGL.AVAM.TN.ATA.VREMAEALEAREREA --------10--------20--------30--------40--------50--------60--------70--------80--------90-- -- HH
        Total number of restraints: 102
        Sequential restraints, | i - j | = 1 : 100
        Backbone-backbone: 100
        Medium range restraints, 1 < | i - j | < 5 : 2
        Backbone-backbone: 2
        Weight of restraints: 1.0 (102)
        Sequential restraints, | i - j | = 1 : 1.0 (100)
        Backbone-backbone: 1.0 (100)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (2)
        Backbone-backbone: 1.0 (2)
        Potential type of restraints: upper-bound-parabolic (102)
        Sequential restraints, | i - j | = 1 : upper-bound-parabolic (100)
        Backbone-backbone: upper-bound-parabolic (100)
        Medium range restraints, 1 < | i - j | < 5 : upper-bound-parabolic (2)
        Backbone-backbone: upper-bound-parabolic (2)
        Range of distance target values: 5.5, 5.5 (Å)
        Distance restraints per residue
        Chain_ID: A
        Distance restraints on contact map
        Chain_ID_1: A - Chain_ID_2: A
        Saveframe: DYANA/DIANA_distance_constraints_9
        Status: OK
        Experiment type: noe
        Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 68.6%
        --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MARADDTALPAATGALELVRHLVAERAELPVEVLRDDSRFLDDLHMSSITVGQLVNEAARAMGLSAVAMPTNFATATVREMAEALEAREREAPHLEHHHH              |||||||||||||||| |||| |||||||||||   ||||||||||||||| |||| || ||| |||||||||||||||         .............GALELVRHLVAERAEL.VEVL.DDSRFLDDLHM...TVGQLVNEAARAMGL.AVAM.TN.ATA.VREMAEALEAREREA --------10--------20--------30--------40--------50--------60--------70--------80--------90-- -- HH
        Total number of restraints: 102
        Sequential restraints, | i - j | = 1 : 100
        Backbone-backbone: 100
        Medium range restraints, 1 < | i - j | < 5 : 2
        Backbone-backbone: 2
        Weight of restraints: 1.0 (102)
        Sequential restraints, | i - j | = 1 : 1.0 (100)
        Backbone-backbone: 1.0 (100)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (2)
        Backbone-backbone: 1.0 (2)
        Potential type of restraints: lower-bound-parabolic (102)
        Sequential restraints, | i - j | = 1 : lower-bound-parabolic (100)
        Backbone-backbone: lower-bound-parabolic (100)
        Medium range restraints, 1 < | i - j | < 5 : lower-bound-parabolic (2)
        Backbone-backbone: lower-bound-parabolic (2)
        Range of distance target values: 1.8, 1.8 (Å)
        Distance restraints per residue
        Chain_ID: A
        Distance restraints on contact map
        Chain_ID_1: A - Chain_ID_2: A
        Saveframe: DYANA/DIANA_distance_constraints_5
        Status: Warning
        Experiment type: noe
        Sequence coverage of experimental data
        Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 86.3%
        --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MARADDTALPAATGALELVRHLVAERAELPVEVLRDDSRFLDDLHMSSITVGQLVNEAARAMGLSAVAMPTNFATATVREMAEALEAREREAPHLEHHHH    || ||||  |||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||| ||||  |   ...AD.TALP..TGALELVRHLVAERAELPVEVLRDDSRFLDDLHMSSITVGQLVNEAARAM.LSAVAMPTNFATATVREMAEALEARER.APHL..H --------10--------20--------30--------40--------50--------60--------70--------80--------90-------- -- HH
        Total number of restraints: 1209
        Intra-residue restraints, i = j : 500
        Sequential restraints, | i - j | = 1 : 122
        Backbone-backbone: 6
        Backbone-side chain: 50
        Side chain-side chain: 66
        Medium range restraints, 1 < | i - j | < 5 : 250
        Backbone-backbone: 1
        Backbone-side chain: 113
        Side chain-side chain: 136
        Long range restraints, | i - j | >= 5 : 337
        Weight of restraints: 1.0 (1209)
        Intra-residue restraints, i = j : 1.0 (500)
        Sequential restraints, | i - j | = 1 : 1.0 (122)
        Backbone-backbone: 1.0 (6)
        Backbone-side chain: 1.0 (50)
        Side chain-side chain: 1.0 (66)
        Medium range restraints, 1 < | i - j | < 5 : 1.0 (250)
        Backbone-backbone: 1.0 (1)
        Backbone-side chain: 1.0 (113)
        Side chain-side chain: 1.0 (136)
        Long range restraints, | i - j | >= 5 : 1.0 (337)
        Potential type of restraints: lower-bound-parabolic (1209)
        Intra-residue restraints, i = j : lower-bound-parabolic (500)
        Sequential restraints, | i - j | = 1 : lower-bound-parabolic (122)
        Backbone-backbone: lower-bound-parabolic (6)
        Backbone-side chain: lower-bound-parabolic (50)
        Side chain-side chain: lower-bound-parabolic (66)
        Medium range restraints, 1 < | i - j | < 5 : lower-bound-parabolic (250)
        Backbone-backbone: lower-bound-parabolic (1)
        Backbone-side chain: lower-bound-parabolic (113)
        Side chain-side chain: lower-bound-parabolic (136)
        Long range restraints, | i - j | >= 5 : lower-bound-parabolic (337)
        Range of distance target values: 1.8, 1.8 (Å)
        Distance restraints per residue
        Chain_ID: A
        Distance restraints on contact map
        Chain_ID_1: A - Chain_ID_2: A

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 102, Sequence coverage: 83.3%
- Total number of restraints: 125
- Total number of restraints per polymer type: 125
- Weight of restraints: 1.0 (125)
- Potential type of restraints: square-well-parabolic (125)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Acyl Carrier Protein, Micromonospora echinospora, NMR