BMRBj - BMREntryMaster

Found 1 Document (0.708 seconds)

BMRB: 15659

2K0Y

The actinorhodin apo acyl carrier protein from S. coelicolor

Authors

Crump, M.P., Evans, S.E., Christopher, W.

Assembly

actinorhodin apo acyl carrier protein

Entity

1. actinorhodin apo acyl carrier protein (polymer, Thiol state: not present), 86 monomers, 9232.119 Da Detail

MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA

Formula weight

9232.119 Da

Source organism

Streptomyces coelicolor

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.8 %, Completeness: 97.3 %, Completeness (bb): 97.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.3 % (886 of 911)	96.5 % (446 of 462)	97.8 % (356 of 364)	98.8 % (84 of 85)
Backbone	97.7 % (500 of 512)	96.6 % (171 of 177)	98.0 % (246 of 251)	98.8 % (83 of 84)
Sidechain	97.1 % (464 of 478)	96.5 % (275 of 285)	97.9 % (188 of 192)	100.0 % (1 of 1)
Aromatic	100.0 % (36 of 36)	100.0 % (18 of 18)	100.0 % (18 of 18)
Methyl	98.3 % (118 of 120)	96.7 % (58 of 60)	100.0 % (60 of 60)

1. act ACP

MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2), Details Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP

#	Name	Isotope labeling	Type	Concentration
1	act ACP	[U-98% 13C; U-98% 15N]		1-2 (±0.1) mM
2	D2O			5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		20 (±2.0) mM
5	sodium azide	natural abundance		1 (±0.1) mM

LACS Plot; CA

Referencing offset: -0.32 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.32 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.14 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.07 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K0Y, Strand ID: A Detail

Release date

2008-09-10

Citation

An ACP structural switch: conformational differences between the apo and holo forms of the actinorhodin polyketide synthase acyl carrier protein
Evans, S.E., Williams, C., Arthur, C.J., Burston, S.G., Simpson, T.J., Crosby, J., Crump, M.P.
Chembiochem. (2008), 9, 2424-2432, PubMed 18770515 , DOI 10.1002/cbic.200800180 , Abstract

Related entities 1. actinorhodin apo acyl carrier protein, : 1 : 10 : 3 : 64 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz A four channel INOVA (circa 2003).

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2), Details Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP

#	Name	Isotope labeling	Type	Concentration
1	act ACP	[U-98% 13C; U-98% 15N]		1-2 (±0.1) mM
2	D2O			5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		20 (±2.0) mM
5	sodium azide	natural abundance		1 (±0.1) mM

2 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz A four channel INOVA (circa 2003).

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2), Details Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP

#	Name	Isotope labeling	Type	Concentration
1	act ACP	[U-98% 13C; U-98% 15N]		1-2 (±0.1) mM
2	D2O			5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		20 (±2.0) mM
5	sodium azide	natural abundance		1 (±0.1) mM

3 3D HNCO

Instrument

Varian INOVA - 600 MHz A four channel INOVA (circa 2003).

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2), Details Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP

#	Name	Isotope labeling	Type	Concentration
1	act ACP	[U-98% 13C; U-98% 15N]		1-2 (±0.1) mM
2	D2O			5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		20 (±2.0) mM
5	sodium azide	natural abundance		1 (±0.1) mM

4 3D HNCACB

Instrument

Varian INOVA - 600 MHz A four channel INOVA (circa 2003).

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2), Details Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP

#	Name	Isotope labeling	Type	Concentration
1	act ACP	[U-98% 13C; U-98% 15N]		1-2 (±0.1) mM
2	D2O			5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		20 (±2.0) mM
5	sodium azide	natural abundance		1 (±0.1) mM

5 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz A four channel INOVA (circa 2003).

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2), Details Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP

#	Name	Isotope labeling	Type	Concentration
1	act ACP	[U-98% 13C; U-98% 15N]		1-2 (±0.1) mM
2	D2O			5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		20 (±2.0) mM
5	sodium azide	natural abundance		1 (±0.1) mM

6 3D HNHA

Instrument

Varian INOVA - 600 MHz A four channel INOVA (circa 2003).

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2), Details Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP

#	Name	Isotope labeling	Type	Concentration
1	act ACP	[U-98% 13C; U-98% 15N]		1-2 (±0.1) mM
2	D2O			5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		20 (±2.0) mM
5	sodium azide	natural abundance		1 (±0.1) mM

7 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz A four channel INOVA (circa 2003).

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2), Details Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP

#	Name	Isotope labeling	Type	Concentration
1	act ACP	[U-98% 13C; U-98% 15N]		1-2 (±0.1) mM
2	D2O			5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		20 (±2.0) mM
5	sodium azide	natural abundance		1 (±0.1) mM

8 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz A four channel INOVA (circa 2003).

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.2), Details Samples were 1mM NaN3, 5%/95% D2O/H2O in 600μL potassium phosphate buffer (20mM, pH 5.5) and 1-2mM derivatised ACP

#	Name	Isotope labeling	Type	Concentration
1	act ACP	[U-98% 13C; U-98% 15N]		1-2 (±0.1) mM
2	D2O			5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		20 (±2.0) mM
5	sodium azide	natural abundance		1 (±0.1) mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Dihedral angle restraints	combined_15659_2k0y.nef
Input source #2: Coordindates	2k0y.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------
MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	86	0	0	100.0

Content subtype: combined_15659_2k0y.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	act_apo_ACP_shifts	Warning	911		98.8 (chain: A, length: 86)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	128 (128)	.	86.0 (chain: A, length: 86)

Assigned chemical shifts

Saveframe: act_apo_ACP_shifts

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 86, Sequence coverage: 98.8%

--------10--------20--------30--------40--------50--------60--------70--------80------
MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA
 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
.ATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA

Total number of assignments
- ¹H chemical shifts: 457
- ¹³C chemical shifts: 362
- ¹⁵N chemical shifts: 92

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
11	ARG	CZ	159.523
12	ARG	CZ	159.648
34	ARG	CZ	159.963
51	ARG	CZ	159.701
55	ARG	CZ	159.974
67	ARG	CZ	159.687
72	ARG	HH11	6.907
72	ARG	HH12	6.907
72	ARG	HH21	6.907
72	ARG	HH22	6.907
72	ARG	CZ	159.425
72	ARG	NH1	71.208
72	ARG	NH2	71.208

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	462	453	98.1
¹³C chemical shifts	364	355	97.5
¹⁵N chemical shifts	92	90	97.8

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	177	174	98.3
¹³C chemical shifts	172	167	97.1
¹⁵N chemical shifts	84	82	97.6

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	285	279	97.9
¹³C chemical shifts	192	188	97.9
¹⁵N chemical shifts	8	8	100.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	62	60	96.8
¹³C chemical shifts	62	60	96.8

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	18	18	100.0
¹³C chemical shifts	18	18	100.0

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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 86, Sequence coverage: 86.0%
- Total number of restraints: 128
- Total number of restraints per polymer type: 128
- Weight of restraints: 1.0 (128)
- Potential type of restraints: square-well-parabolic (128)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords ACP, Actinorhodin, apo, NMR, Polyketide, Acyl carrier Protein, Antibiotic