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BMRB: 15610

2JZ8

Solution NMR Structure of BH09830 from Bartonella henselae Modeled with One Zn+2 Bound, Northeast Structural Genomics Consortium Target BnR55.

Authors

Ding, K., Cort, J.R., Wang, D., Janjua, H., Owens, L., Xiao, R., Liu, J., Baran, M.C., Swapna, G.V.T., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Assembly

BH09830

Entity

1. BH09830 monomer (polymer, Thiol state: free and other bound), 87 monomers, 10137.29 Da Detail

MADYNIPHFQ NDLGYKIIEI GVKEFMCVGA TQPFDHPHIF IDMGSTDEKI CPYCSTLYRY DPSLSYNQTN PTGCLYNPKL EHHHHHH

2. ZINC ION (non-polymer), 65.409 Da

Total weight

10202.699 Da

Max. entity weight

10137.29 Da

Entity Connection

na 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:CYS27:SG	2:ZN1:ZN
2	na	sing	1:CYS51:SG	2:ZN1:ZN
3	na	sing	1:CYS54:SG	2:ZN1:ZN
4	na	sing	1:HIS38:NE2	2:ZN1:ZN

Source organism

Bartonella henselae

Exptl. method

solution NMR

Refine. method

DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 90.8 %, Completeness: 80.8 %, Completeness (bb): 83.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.8 % (832 of 1030)	82.2 % (439 of 534)	78.7 % (321 of 408)	81.8 % (72 of 88)
Backbone	83.7 % (425 of 508)	84.9 % (146 of 172)	83.2 % (213 of 256)	82.5 % (66 of 80)
Sidechain	79.1 % (478 of 604)	80.9 % (293 of 362)	76.5 % (179 of 234)	75.0 % (6 of 8)
Aromatic	37.9 % (50 of 132)	39.4 % (26 of 66)	36.4 % (24 of 66)
Methyl	100.0 % (70 of 70)	100.0 % (35 of 35)	100.0 % (35 of 35)

1. BH09830 monomer

MADYNIPHFQ NDLGYKIIEI GVKEFMCVGA TQPFDHPHIF IDMGSTDEKI CPYCSTLYRY DPSLSYNQTN PTGCLYNPKL EHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Concentration
1	BH09830 monomer	[U-100% 13C; U-100% 15N]	0.8 mM
2	DSS	natural abundance	50 uM
3	NaN3	natural abundance	0.02 %
4	DTT	natural abundance	100 mM
5	CaCl2	natural abundance	5 mM
6	NaCl	natural abundance	100 mM
7	MES	natural abundance	20 mM
8	D2O	[U-100% 2H]	10 %
9	H2O		90 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.2)

#	Name	Isotope labeling	Concentration
10	BH09830 monomer	[U-100% 13C; U-100% 15N]	0.8 mM
11	DSS	natural abundance	50 uM
12	NaN3	natural abundance	0.02 %
13	DTT	natural abundance	100 mM
14	CaCl2	natural abundance	5 mM
15	NaCl	natural abundance	100 mM
16	MES	natural abundance	20 mM
17	D2O	[U-100% 2H]	100 %

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: 0.14 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: 0.14 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: -0.03 ppm, Outliers: 5 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: 0.3 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2JZ8, Strand ID: A Detail

Release date

2007-12-31

Citation

Solution NMR Structure of BH09830 from Bartonella henselae Modeled with One Zn+2 Bound
Ding, K., Cort, J.R., Wang, D., Janjua, H., Owens, L., Xiao, R., Liu, J., Baran, M.C., Swapna, G.V.T., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Related entities 1. BH09830 monomer, : 1 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC