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BMRB: 16364

2KKL

Solution NMR structure of FHA domain of Mb1858 from Mycobacterium bovis. Northeast Structural Genomics Consortium Target MbR243C (24-155).

Authors

Xiao, R., Yang, Y., Ramelot, T.A., Wang, D., Foote, E.L., Jiang, M., Nair, R., Rost, B., Swapna, G., Acton, T.B., Everett, J.K., Montelio, G.T., Kennedy, M.A.

Assembly

Mb1858

Entity

1. Mb1858 (polymer, Thiol state: not present), 140 monomers, 15241.66 Da Detail

VFRADFLSEL DAPAQAGTES AVSGVEGLPP GLALLVVKRG PNAGSRFLLD QAITSAGRHP DSDIFLDDVT VSRRHAEFRL ENNEFNVVDV GSLNGTYVNR EPVDSAVLAN GDEVQIGKFR LVFLTGHKQG EDLEHHHHHH

Formula weight

15241.66 Da

Source organism

Mycobacterium tuberculosis variant bovis

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.9 %, Completeness: 95.4 %, Completeness (bb): 96.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	95.4 % (1482 of 1553)	96.5 % (769 of 797)	94.1 % (575 of 611)	95.2 % (138 of 145)
Backbone	96.0 % (795 of 828)	96.9 % (278 of 287)	95.6 % (389 of 407)	95.5 % (128 of 134)
Sidechain	95.2 % (811 of 852)	96.3 % (491 of 510)	93.7 % (310 of 331)	90.9 % (10 of 11)
Aromatic	76.6 % (95 of 124)	82.3 % (51 of 62)	71.0 % (44 of 62)
Methyl	100.0 % (166 of 166)	100.0 % (83 of 83)	100.0 % (83 of 83)

1. Mb1858

VFRADFLSEL DAPAQAGTES AVSGVEGLPP GLALLVVKRG PNAGSRFLLD QAITSAGRHP DSDIFLDDVT VSRRHAEFRL ENNEFNVVDV GSLNGTYVNR EPVDSAVLAN GDEVQIGKFR LVFLTGHKQG EDLEHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Mb1858	natural abundance	1.1 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±10.0) mM
12	calcium chloride	natural abundance	5 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±10.0) mM
20	calcium chloride	natural abundance	5 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O	natural abundance	10 %

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: -0.19 ppm, Outliers: 2 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: -0.19 ppm, Outliers: 2 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: -0.01 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: 0.65 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2009-07-06

Citation

Solution NMR structure of FHA domain of Mb1858 from Mycobacterium bovis. Northeast Structural Genomics Consortium Target MbR243C (24-155)
Yang, Y., Ramelot, T.A., Wang, D., Foote, E.L., Jiang, M., Nair, R., Rost, B., Swapna, G., Acton, T.B., Xiao, R., Everett, J.K., Montelio, G.T., Kennedy, M.A.
Not known

Related entities 1. Mb1858, : 1 : 5 : 10 entities Detail

Interaction partners 1. Mb1858, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 20 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

3 2D 1H-13C HSQC (no ct)

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Mb1858	natural abundance	1.1 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±10.0) mM
12	calcium chloride	natural abundance	5 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

4 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

5 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

7 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

8 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

9 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

10 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

11 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

12 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

13 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

14 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

15 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

16 3D CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±10.0) mM
20	calcium chloride	natural abundance	5 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O	natural abundance	10 %

17 4D CC NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±10.0) mM
20	calcium chloride	natural abundance	5 (±0.2) mM
21	DTT	natural abundance	10 (±0.5) mM
22	sodium azide	natural abundance	0.02 (±0.001) %
23	D2O	natural abundance	10 %

18 2D 1H-13C HSQC (ct)

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Mb1858	natural abundance	1.1 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±10.0) mM
12	calcium chloride	natural abundance	5 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

19 2D 1H-13C HSQC (arom)

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	Mb1858	natural abundance	1.1 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±10.0) mM
12	calcium chloride	natural abundance	5 (±0.2) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

20 3D 1H-13C NOESY (arom)

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	Mb1858	[U-100% 13C; U-100% 15N]	1.1 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±10.0) mM
4	calcium chloride	natural abundance	5 (±0.2) mM
5	DTT	natural abundance	10 (±0.5) mM
6	sodium azide	natural abundance	0.02 (±0.001) %
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16364_2kkl.nef
Input source #2: Coordindates	2kkl.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

-----30--------40--------50--------60--------70--------80--------90-------100-------110-------120---
VFRADFLSELDAPAQAGTESAVSGVEGLPPGLALLVVKRGPNAGSRFLLDQAITSAGRHPDSDIFLDDVTVSRRHAEFRLENNEFNVVDVGSLNGTYVNR
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VFRADFLSELDAPAQAGTESAVSGVEGLPPGLALLVVKRGPNAGSRFLLDQAITSAGRHPDSDIFLDDVTVSRRHAEFRLENNEFNVVDVGSLNGTYVNR
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

----130-------140-------150-------160---
EPVDSAVLANGDEVQIGKFRLVFLTGHKQGEDLEHHHHHH
||||||||||||||||||||||||||||||||||||||||
EPVDSAVLANGDEVQIGKFRLVFLTGHKQGEDLEHHHHHH
-------110-------120-------130-------140

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	140	0	0	100.0

Content subtype: combined_16364_2kkl.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1511		97.9 (chain: A, length: 140)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2165 (1)	noe	97.9 (chain: A, length: 140)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	44 (1)	hbond	18.6 (chain: A, length: 140)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	84 (84)	.	50.0 (chain: A, length: 140)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 140, Sequence coverage: 97.9%

-----30--------40--------50--------60--------70--------80--------90-------100-------110-------120---
VFRADFLSELDAPAQAGTESAVSGVEGLPPGLALLVVKRGPNAGSRFLLDQAITSAGRHPDSDIFLDDVTVSRRHAEFRLENNEFNVVDVGSLNGTYVNR
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VFRADFLSELDAPAQAGTESAVSGVEGLPPGLALLVVKRGPNAGSRFLLDQAITSAGRHPDSDIFLDDVTVSRRHAEFRLENNEFNVVDVGSLNGTYVNR

----130-------140-------150-------160---
EPVDSAVLANGDEVQIGKFRLVFLTGHKQGEDLEHHHHHH
|||||||||||||||||||||||||||||||||||   ||
EPVDSAVLANGDEVQIGKFRLVFLTGHKQGEDLEH...HH

Total number of assignments
- ¹H chemical shifts: 775
- ¹³C chemical shifts: 586
- ¹⁵N chemical shifts: 150

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
38	GLN	CD	179.5
65	ASN	CG	179.5
74	GLN	CD	181.1
82	HIS	ND1	250.5
82	HIS	NE2	165.0
85	SER	HG	6.13
93	THR	HG1	6.56
98	HIS	HD1	11.1
98	HIS	ND1	168.3
105	ASN	CG	178.1
106	ASN	CG	178.3
109	ASN	CG	175.4
117	ASN	CG	176.9
119	THR	HG1	6.67
122	ASN	CG	175.9
133	ASN	CG	175.5
138	GLN	CD	180.1
150	HIS	ND1	256.0
150	HIS	NE2	177.4
152	GLN	CD	180.4

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	797	770	96.6
¹³C chemical shifts	611	575	94.1
¹⁵N chemical shifts	154	145	94.2

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	287	279	97.2
¹³C chemical shifts	280	265	94.6
¹⁵N chemical shifts	134	128	95.5

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	510	491	96.3
¹³C chemical shifts	331	310	93.7
¹⁵N chemical shifts	20	17	85.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	83	83	100.0
¹³C chemical shifts	83	83	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	62	51	82.3
¹³C chemical shifts	62	44	71.0

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: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 140, Sequence coverage: 97.9%
- Total number of restraints: 2164
- Weight of restraints: 1.0 (2164)
- Potential type of restraints: square-well-parabolic (2164)
- Range of distance target values: 2.45, 3.9 (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: CNS/XPLOR_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 140, Sequence coverage: 18.6%
  - Total number of restraints: 44
  - Weight of restraints: 1.0 (44)
  - Potential type of restraints: square-well-parabolic (44)
  - 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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 140, Sequence coverage: 50.0%
- Total number of restraints: 84
- Total number of restraints per polymer type: 84
- Weight of restraints: 1.0 (84)
- Potential type of restraints: square-well-parabolic (84)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords FHA, Mb1858, Mycobacterium bovis, Solution NMR, beta, FHA domain

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Found 1 Document (0.789 seconds)

BMRB: 16364

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Mb1858, : 1 : 5 : 10 entities Detail

Interaction partners 1. Mb1858, : 1 interactors Detail

Experiments performed 20 experiments Detail

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NMR combined restraints 5 contents Detail