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BMRB: 15893

2K6V

Mechanism of metal delivery to the CuA center in terminal oxidases from bacteria: a redox m nage- -trois

Authors

Bertini, I., Ciofi-Baffoni, S., Wang, S.

Assembly

CuA center

Entity

1. CuA center (polymer, Thiol state: all free), 172 monomers, 19145.70 Da Detail

GAMHTFYGTR LLNPKPVDFA LEGPQGPVRL SQFQDKVVLL FFGFTRCPDV CPTTLLALKR AYEKLPPKAQ ERVQVIFVSV DPERDPPEVA DRYAKAFHPS FLGLSGSPEA VREAAQTFGV FYQKSQYRGP GEYLVDHTAT TFVVKEGRLV LLYSPDKAEA TDRVVADLQA LL

Formula weight

19145.7 Da

Source organism

Thermus thermophilus

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.4 %, Completeness: 91.7 %, Completeness (bb): 97.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.7 % (1852 of 2020)	95.2 % (998 of 1048)	85.6 % (689 of 805)	98.8 % (165 of 167)
Backbone	97.4 % (976 of 1002)	99.1 % (337 of 340)	95.8 % (484 of 505)	98.7 % (155 of 157)
Sidechain	86.7 % (1022 of 1179)	92.2 % (653 of 708)	78.1 % (360 of 461)	90.0 % (9 of 10)
Aromatic	40.4 % (76 of 188)	79.8 % (75 of 94)	1.1 % (1 of 94)
Methyl	99.0 % (202 of 204)	99.0 % (101 of 102)	99.0 % (101 of 102)

1. CuA center

GAMHTFYGTR LLNPKPVDFA LEGPQGPVRL SQFQDKVVLL FFGFTRCPDV CPTTLLALKR AYEKLPPKAQ ERVQVIFVSV DPERDPPEVA DRYAKAFHPS FLGLSGSPEA VREAAQTFGV FYQKSQYRGP GEYLVDHTAT TFVVKEGRLV LLYSPDKAEA TDRVVADLQA LL

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	entity	[U-100% 15N]	0.8 (±0.1) mM
2	D2O	[U-99.9% 2H]	10 %
3	H2O	natural abundance	90 %
4	Pi	natural abundance	50 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2

#	Name	Isotope labeling	Concentration
5	entity	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
6	D2O	[U-99.9% 2H]	10 %
7	H2O	natural abundance	90 %
8	Pi	natural abundance	50 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.46 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1013291

Referencing offset: 0.83 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.46 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1013291

Referencing offset: 0.83 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.46 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1013291

Referencing offset: 0.04 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	methyl carbon	69.46 ppm	external	direct	1.0
¹H	DSS	methyl protons	0.0 ppm	external	direct	1.0
¹⁵N	DSS	methyl protons	0.0 ppm	external	indirect	0.1013291

Referencing offset: 1.35 ppm, Outliers: 4 Detail

Protein Blocks Logo

Calculated from 31 models in PDB: 2K6V, Strand ID: A Detail

Release date

2008-10-09

Citation

Mechanism of Cu(A) assembly
Abriata, L.A., Banci, L., Bertini, I., Ciofi-Baffoni, S., Gkazonis, P., Spyroulias, G.A., Vila, A.J., Wang, S.
Nat. Chem. Biol. (2008), 4, 599-601, PubMed 18758441 , DOI 10.1038/nchembio.110 , Abstract

Related entities 1. CuA center, : 1 : 20 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC