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BMRB: 17809

2LGH

Solution NMR structure of the AHSA1-like protein AHA_2358 from Aeromonas hydrophila refined with NH RDCs. Northeast Structural Genomics Consortium Target AhR99.

Authors

Ramelot, T.A., Yang, Y., Wang, D., Ciccosanti, C., Janjua, H., Nair, R., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.

Assembly

AHSA1-like protein AHA 2358

Entity

1. AHSA1-like protein AHA 2358 (polymer, Thiol state: all free), 144 monomers, 16214.55 Da Detail

MKISIEAHIE QEIEAVWWAW NDPDCIARWN AASSDWHTTG SRVDLVVGGR FCHHMAAKDG SAGFDFTGTF TRVEAPTRLS FVMDDGREVD VQFASEPGGT WVQETFDAET SHTPAQQQAG WQGILDNFKR YVEAAGLEHH HHHH

Formula weight

16214.55 Da

Source organism

Aeromonas hydrophila

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.9 %, Completeness: 92.4 %, Completeness (bb): 95.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.4 % (1496 of 1619)	92.9 % (767 of 826)	90.7 % (577 of 636)	96.8 % (152 of 157)
Backbone	95.6 % (818 of 856)	96.3 % (285 of 296)	94.8 % (398 of 420)	96.4 % (135 of 140)
Sidechain	90.1 % (806 of 895)	90.9 % (482 of 530)	88.2 % (307 of 348)	100.0 % (17 of 17)
Aromatic	69.9 % (151 of 216)	72.2 % (78 of 108)	65.3 % (66 of 101)	100.0 % (7 of 7)
Methyl	100.0 % (132 of 132)	100.0 % (66 of 66)	100.0 % (66 of 66)

1. AHA 2358

MKISIEAHIE QEIEAVWWAW NDPDCIARWN AASSDWHTTG SRVDLVVGGR FCHHMAAKDG SAGFDFTGTF TRVEAPTRLS FVMDDGREVD VQFASEPGGT WVQETFDAET SHTPAQQQAG WQGILDNFKR YVEAAGLEHH HHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	AHA_2358	U-100% 15N and 5% 13C biosynthetically directed	1.0 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H20	natural abundance	90 %
16	D20	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D20	natural abundance	100 %

LACS Plot; CA

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

Referencing offset: -0.18 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: -0.18 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.1 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.16 ppm, Outliers: 4 Detail

Protein Blocks Logo

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

Release date

2011-08-24

Citation

Solution NMR structure of the AHSA1-like protein AHA_2358 from Aeromonas hydrophila refined with NH RDCs. Northeast Structural Genomics Consortium Target AhR99
Ramelot, T.A., Yang, Y., Cort, J.R., Wang, D., Ciccosanti, C., Janjua, H., Rajesh, N., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. AHSA1-like protein AHA 2358, : 1 : 8 entities Detail

Experiments performed 22 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

3 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

4 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D20	natural abundance	100 %

5 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D20	natural abundance	100 %

6 2D 1H-13C HSQC-CT

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	AHA_2358	U-100% 15N and 5% 13C biosynthetically directed	1.0 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H20	natural abundance	90 %
16	D20	natural abundance	10 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

8 3D 1H-13C NOESY_aliph

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

9 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

10 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

11 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

12 3D 1H-13C NOESY_arom

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

13 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

14 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

15 3D C(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

16 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D20	natural abundance	100 %

17 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

18 3D CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D20	natural abundance	100 %

19 4D CC-NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	100 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D20	natural abundance	100 %

20 2D 1H-13C HSQC-aromatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	AHA_2358	[U-100% 13C; U-100% 15N]	0.8 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	100 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H20	natural abundance	90 %
8	D20	natural abundance	10 %

21 2D 1H-15N hetNOE

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	AHA_2358	U-100% 15N and 5% 13C biosynthetically directed	1.0 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H20	natural abundance	90 %
16	D20	natural abundance	10 %

22 2D 1H-15N HSQC_His

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	AHA_2358	U-100% 15N and 5% 13C biosynthetically directed	1.0 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	100 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H20	natural abundance	90 %
16	D20	natural abundance	10 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_17809_2lgh.nef
Input source #2: Coordindates	2lgh.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
MKISIEAHIEQEIEAVWWAWNDPDCIARWNAASSDWHTTGSRVDLVVGGRFCHHMAAKDGSAGFDFTGTFTRVEAPTRLSFVMDDGREVDVQFASEPGGT
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKISIEAHIEQEIEAVWWAWNDPDCIARWNAASSDWHTTGSRVDLVVGGRFCHHMAAKDGSAGFDFTGTFTRVEAPTRLSFVMDDGREVDVQFASEPGGT

-------110-------120-------130-------140----
WVQETFDAETSHTPAQQQAGWQGILDNFKRYVEAAGLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||
WVQETFDAETSHTPAQQQAGWQGILDNFKRYVEAAGLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	144	0	0	100.0

Content subtype: combined_17809_2lgh.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1528		97.9 (chain: A, length: 144)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2077 (1)	noe	97.2 (chain: A, length: 144)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	122 (1)	hbond	60.4 (chain: A, length: 144)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	240 (240)	.	93.8 (chain: A, length: 144)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_5	OK	92 (92)	.	63.9 (chain: A, length: 144)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 144, Sequence coverage: 97.9%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MKISIEAHIEQEIEAVWWAWNDPDCIARWNAASSDWHTTGSRVDLVVGGRFCHHMAAKDGSAGFDFTGTFTRVEAPTRLSFVMDDGREVDVQFASEPGGT
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKISIEAHIEQEIEAVWWAWNDPDCIARWNAASSDWHTTGSRVDLVVGGRFCHHMAAKDGSAGFDFTGTFTRVEAPTRLSFVMDDGREVDVQFASEPGGT

-------110-------120-------130-------140----
WVQETFDAETSHTPAQQQAGWQGILDNFKRYVEAAGLEHHHHHH
|||||||||||||||||||||||||||||||||||||||   ||
WVQETFDAETSHTPAQQQAGWQGILDNFKRYVEAAGLEH...HH

Total number of assignments
- ¹H chemical shifts: 778
- ¹³C chemical shifts: 592
- ¹⁵N chemical shifts: 158

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
11	GLN	CD	179.6
28	ARG	CZ	159.5
30	ASN	CG	180.2
50	ARG	CZ	159.8
72	ARG	CZ	159.5
78	ARG	CZ	159.6
87	ARG	CZ	159.9
92	GLN	CD	180.0
103	GLN	CD	179.9
116	GLN	CD	180.2
117	GLN	CD	180.3
118	GLN	CD	179.0
122	GLN	CD	180.7
127	ASN	CG	176.9
130	ARG	CZ	159.5

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	826	778	94.2
¹³C chemical shifts	636	577	90.7
¹⁵N chemical shifts	164	158	96.3

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	296	288	97.3
¹³C chemical shifts	288	270	93.8
¹⁵N chemical shifts	140	135	96.4

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	530	490	92.5
¹³C chemical shifts	348	307	88.2
¹⁵N chemical shifts	24	23	95.8

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	69	100.0
¹³C chemical shifts	69	69	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	108	78	72.2
¹³C chemical shifts	101	66	65.3
¹⁵N chemical shifts	7	7	100.0

Redox state of CYS
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: 144, Sequence coverage: 97.2%
- Total number of restraints: 2072
- Weight of restraints: 1.0 (2072)
- Potential type of restraints: square-well-parabolic (2072)
- Range of distance target values: 2.33, 3.92 (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_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 144, Sequence coverage: 60.4%
  - Total number of restraints: 122
  - Weight of restraints: 1.0 (122)
  - Potential type of restraints: square-well-parabolic (122)
  - 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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 144, Sequence coverage: 93.8%
- Total number of restraints: 240
- Total number of restraints per polymer type: 240
- Weight of restraints: 1.0 (240)
- Potential type of restraints: square-well-parabolic (240)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_5

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 144, Sequence coverage: 63.9%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MKISIEAHIEQEIEAVWWAWNDPDCIARWNAASSDWHTTGSRVDLVVGGRFCHHMAAKDGSAGFDFTGTFTRVEAPTRLSFVMDDGREVDVQFASEPGGT
 | | ||| ||| |||| | ||  |||||   |  |  |||  |    ||||||||  | | |  |  ||||||| | ||||| |||| || |||| || 
.K.S.EAH.EQE.EAVW.A.ND..CIARW...S..W..TGS..D....GRFCHHMA..D.S.G..F..TFTRVEA.T.LSFVM.DGRE.DV.FASE.GG.
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------110-------120-------130-------140----
WVQETFDAETSHTPAQQQAGWQGILDNFKRYVEAAGLEHHHHHH
||| ||||||||| |||| | |||||| |||| ||         
WVQ.TFDAETSHT.AQQQ.G.QGILDN.KRYV.AA         
-------110-------120-------130-----

Total number of restraints: 92
Potential type of restraints: undefined (92)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords AHSA1, COG3832, Hsp90, PF08327, heat shock, start domain

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BMRB: 17809

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Related entities 1. AHSA1-like protein AHA 2358, : 1 : 8 entities Detail

Experiments performed 22 experiments Detail

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NMR combined restraints 6 contents Detail