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BMRB: 17668

2LDI

NMR solution structure of ZiaAN sub mutant

Authors

Banci, L., Bertini, I., Felli, I.C., Pavelkova, A.

Assembly

ZiaAn sub mutant

Entity

1. ZiaAn sub mutant (polymer), 106 monomers, 11470.81 Da Detail

PLKTQQMQVG GMRCAACASS IERALERLKG VAEASVTVAT GRLTVTYDPK QVSEITIQER IAALGYTLAE PKSSVTLNGH KHPHSHREEG HSHSHGAGEF NLKQEL

Formula weight

11470.81 Da

Source organism

Synechocystis sp. PCC 6803

Exptl. method

Refine. method

restrained energy minimization

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 79.1 %, Completeness (bb): 89.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.1 % (929 of 1174)	70.4 % (429 of 609)	88.1 % (401 of 455)	90.0 % (99 of 110)
Backbone	89.2 % (560 of 628)	79.7 % (173 of 217)	93.2 % (288 of 309)	97.1 % (99 of 102)
Sidechain	70.8 % (455 of 643)	63.5 % (249 of 392)	84.8 % (206 of 243)	0.0 % (0 of 8)
Aromatic	7.4 % (4 of 54)	7.4 % (2 of 27)	7.4 % (2 of 27)
Methyl	94.1 % (111 of 118)	91.5 % (54 of 59)	96.6 % (57 of 59)

1. ZiaAn sub mutant

PLKTQQMQVG GMRCAACASS IERALERLKG VAEASVTVAT GRLTVTYDPK QVSEITIQER IAALGYTLAE PKSSVTLNGH KHPHSHREEG HSHSHGAGEF NLKQEL

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00

#	Name	Isotope labeling	Type	Concentration
1	ZiaAN sub	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	H20	natural abundance		90 %
4	D20	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.18 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.18 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.08 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.01 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 30 models in PDB: 2LDI, Strand ID: A Detail

Release date

2011-11-21

Citation

Cyanobacterial metallochaperone inhibits deleterious side reactions of copper
Tottey, S., Patterson, C.J., Banci, L., Bertini, I., Felli, I.C., Pavelkova, A., Dainty, S.J., Pernil, R., Waldron, K.J., Foster, A.W., Robinson, N.J.
Proc. Natl. Acad. Sci. U. S. A. (2012), 109, 95-100, PubMed 22198771 , DOI 10.1073/pnas.1117515109 , Abstract

Related entities 1. ZiaAn sub mutant, : 1 : 17 entities Detail

Interaction partners 1. ZiaAn sub mutant, : 26 interactors Detail

More details for 26 interactors identified by 1 citations

Experiments performed 7 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00

#	Name	Isotope labeling	Type	Concentration
1	ZiaAN sub	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	H20	natural abundance		90 %
4	D20	natural abundance		10 %

2 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00

#	Name	Isotope labeling	Type	Concentration
1	ZiaAN sub	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	H20	natural abundance		90 %
4	D20	natural abundance		10 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00

#	Name	Isotope labeling	Type	Concentration
1	ZiaAN sub	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	H20	natural abundance		90 %
4	D20	natural abundance		10 %

4 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00

#	Name	Isotope labeling	Type	Concentration
1	ZiaAN sub	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	H20	natural abundance		90 %
4	D20	natural abundance		10 %

5 3D HCCH-TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00

#	Name	Isotope labeling	Type	Concentration
1	ZiaAN sub	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	H20	natural abundance		90 %
4	D20	natural abundance		10 %

6 3D 1H-13C NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00

#	Name	Isotope labeling	Type	Concentration
1	ZiaAN sub	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	H20	natural abundance		90 %
4	D20	natural abundance		10 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.00

#	Name	Isotope labeling	Type	Concentration
1	ZiaAN sub	[U-99% 13C; U-99% 15N]		0.5 mM
2	sodium phosphate	natural abundance		50 mM
3	H20	natural abundance		90 %
4	D20	natural abundance		10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_17668_2ldi.nef
Input source #2: Coordindates	2ldi.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-----
PLKTQQMQVGGMRCAACASSIERALERLKGVAEASVTVATGRLTVTYDPKQVSEITIQERIAALGYTLAEPKSSVTLNGHKHPHSHREEGHSHSHGAGEF
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PLKTQQMQVGGMRCAACASSIERALERLKGVAEASVTVATGRLTVTYDPKQVSEITIQERIAALGYTLAEPKSSVTLNGHKHPHSHREEGHSHSHGAGEF
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

--110-
NLKQEL
||||||
NLKQEL
------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	106	0	0	100.0

Content subtype: combined_17668_2ldi.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	902		100.0 (chain: A, length: 106)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	876 (1)	noe	67.0 (chain: A, length: 106)
2	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	14 (1)	hbond	13.2 (chain: A, length: 106)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 400
  - ¹³C chemical shifts: 403
  - ¹⁵N chemical shifts: 99
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- 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

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 67.0%
- Total number of restraints: 876
- Weight of restraints: 1.0 (876)
- Potential type of restraints: upper-bound-parabolic (876)
- Range of distance target values: 2.76, 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
- Saveframe: DYANA/DIANA_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 106, Sequence coverage: 13.2%
  - Total number of restraints: 14
  - Weight of restraints: 1.0 (14)
  - Potential type of restraints: upper-bound-parabolic (14)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Keywords metal homeostasis, metallochaperones, NMR, protein, protein-protein interactions