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BMRB: 19536

2MF4

1H, 13C, 15N chemical shift assignments of Streptomyces virginiae VirA acp5a

Authors

Davison, J., Dorival, J., Rabeharindranto, M.HERY., Mazon, H., Chagot, B., Gruez, A., Weissman, K.J.

Assembly

acp5a

Entity

1. acp5a (polymer, Thiol state: all free), 85 monomers, 8875.868 Da Detail

GPGSAGRQEE IAEEVARLLA GVLYLEPDRL DPEETFLTLG VDSILGVEFV AAVNAAYPVG VKATALYDHP TPAAFARHIA ESLGA

Formula weight

8875.868 Da

Source organism

Streptomyces virginiae

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 98.2 %, Completeness (bb): 98.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	98.2 % (898 of 914)	98.3 % (455 of 463)	98.1 % (363 of 370)	98.8 % (80 of 81)
Backbone	98.0 % (488 of 498)	98.3 % (169 of 172)	97.6 % (241 of 247)	98.7 % (78 of 79)
Sidechain	98.8 % (487 of 493)	98.3 % (286 of 291)	99.5 % (199 of 200)	100.0 % (2 of 2)
Aromatic	100.0 % (62 of 62)	100.0 % (31 of 31)	100.0 % (31 of 31)
Methyl	98.4 % (120 of 122)	96.7 % (59 of 61)	100.0 % (61 of 61)

1. entity

GPGSAGRQEE IAEEVARLLA GVLYLEPDRL DPEETFLTLG VDSILGVEFV AAVNAAYPVG VKATALYDHP TPAAFARHIA ESLGA

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.07 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.07 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.07 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.49 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2MF4, Strand ID: A Detail

Release date

2014-06-01

Citation

NMR assignements of ACP5a
Davison, J., Dorival, J., Rabeharindranto, M.HERY., Mazon, H., Chagot, B., Gruez, A., Weissman, K.J.
Not known

Related entities 1. acp5a, : 1 : 1 : 68 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

2 2D 1H-13C HSQC

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

3 2D 1H-1H TOCSY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

4 2D 1H-1H NOESY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

5 2D 1H-1H COSY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

6 3D CBCA(CO)NH

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

7 3D HCCH-TOCSY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

8 3D H(CCO)NH

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

9 3D HNCACB

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

10 3D 1H-15N NOESY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

11 3D 1H-13C NOESY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

12 3D HCCH-COSY

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

13 3D HNHA

Instrument

Bruker AMX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		100 mM
2	EDTA	natural abundance		1 mM
3	acp5a	[U-99% 13C; U-99% 15N]		1 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19536_2mf4.nef
Input source #2: Coordindates	2mf4.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	Error

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

---------6740------6750------6760------6770------6780------6790------6800------6810--
GPGSAGRQEEIAEEVARLLAGVLYLEPDRLDPEETFLTLGVDSILGVEFVAAVNAAYPVGVKATALYDHPTPAAFARHIAESLGA
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GPGSAGRQEEIAEEVARLLAGVLYLEPDRLDPEETFLTLGVDSILGVEFVAAVNAAYPVGVKATALYDHPTPAAFARHIAESLGA
--------10--------20--------30--------40--------50--------60--------70--------80-----

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	85	0	0	100.0

Content subtype: combined_19536_2mf4.nef

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	917		100.0 (chain: A, length: 85)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Error	2281	noe	No information
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	114 (114)	.	83.5 (chain: A, length: 85)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 465
  - ¹³C chemical shifts: 364
  - ¹⁵N chemical shifts: 88
- 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_2
- Status: Error
- Experiment type: noe

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 83.5%
- Total number of restraints: 114
- Total number of restraints per polymer type: 114
- Weight of restraints: 1.0 (114)
- Potential type of restraints: square-well-parabolic (114)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords acyl carrier protein, polyketide synthase