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BMRB: 16096

2KCT

SOLUTION NMR STRUCTURE OF THE OB-FOLD DOMAIN OF HEME CHAPERONE CCME FROM DESULFOVIBRIO VULGARIS. NORTHEAST STRUCTURAL GENOMICS TARGET DVR115G.

Authors

Aramini, J.M., Rossi, P., Lee, H., Alexander, L., Wang, H., Foote, E.L., Jiang, M., Xiao, R., Nair, R., Swapna, G.V.T., Acton, T.B., Rost, B., Everett, J.K., Montelione, G.T.

Assembly

DvR115G

Entity

1. DvR115G (polymer, Thiol state: all free), 94 monomers, 10357.75 Da Detail

MATPQDKLHT VRLFGTVAAD GLTMLDGAPG VRFRLEDKDN TSKTVWVLYK GAVPDTFKPG VEVIIEGGLA PGEDTFKART LMTKCPLEHH HHHH

Formula weight

10357.75 Da

Source organism

Desulfovibrio vulgaris

Exptl. method

solution NMR

Refine. method

SIMULATED ANNEALING

Data set

RDCs, assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 92.6 %, Completeness: 90.6 %, Completeness (bb): 91.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	90.6 % (968 of 1069)	90.0 % (495 of 550)	91.1 % (390 of 428)	91.2 % (83 of 91)
Backbone	91.1 % (503 of 552)	90.1 % (172 of 191)	91.9 % (251 of 273)	90.9 % (80 of 88)
Sidechain	90.2 % (543 of 602)	90.0 % (323 of 359)	90.4 % (217 of 240)	100.0 % (3 of 3)
Aromatic	68.2 % (60 of 88)	68.2 % (30 of 44)	67.4 % (29 of 43)	100.0 % (1 of 1)
Methyl	95.5 % (105 of 110)	94.5 % (52 of 55)	96.4 % (53 of 55)

1. DvR115G

MATPQDKLHT VRLFGTVAAD GLTMLDGAPG VRFRLEDKDN TSKTVWVLYK GAVPDTFKPG VEVIIEGGLA PGEDTFKART LMTKCPLEHH HHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Concentration
1	DvR115G	[U-100% 13C; U-100% 15N]	1.3 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	200 mM
4	calcium chloride	natural abundance	5 mM
5	DTT	natural abundance	10 mM
6	sodium azide	natural abundance	0.02 %
7	DSS	natural abundance	50 uM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1.0 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Concentration
8	DvR115G	[U-5% 13C; U-100% 15N]	0.56 mM
9	ammonium acetate	natural abundance	20 mM
10	sodium chloride	natural abundance	200 mM
11	calcium chloride	natural abundance	5 mM
12	DTT	natural abundance	10 mM
13	sodium azide	natural abundance	0.02 %
14	DSS	natural abundance	50 uM

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1.0 atm, Temperature 298 K, pH 4.5, Details Aligned sample for RDCs contains 70% v/v of the [U-5% 13C; U-100% 15N] DvR115G sample 2, 4.2% PEG/hexanol, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
15	DvR115G	[U-5% 13C; U-100% 15N]		70 % v/v
16	PEG/hexanol	natural abundance		4.2 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.05 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.05 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	null	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	null	indirect	0.1013291

Referencing offset: 0.68 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

RDC

49 RDC values in 1 lists
Field strength (¹H) 600 MHz, Pressure 1.0 atm, Temperature 298 K, pH 4.5 Detail

Release date

2009-05-06

Citation

SOLUTION NMR STRUCTURE OF THE OB-FOLD DOMAIN OF HEME CHAPERONE CCME FROM DESULFOVIBRIO VULGARIS. NORTHEAST STRUCTURAL GENOMICS TARGET DVR115G
Aramini, J.M., Rossi, P., Lee, H., Alexander, L., Wang, H., Foote, E.L., Jiang, M., Xiao, R., Nair, R., Swapna, G.V.T., Acton, T.B., Rost, B., Everett, J.K., Montelione, G.T.
Not known

Related entities 1. DvR115G, : 1 : 27 entities Detail

Experiments performed 19 experiments Detail

1 2D 1H-15N HSQC