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BMRB: 17688

2LE1

Solution NMR Structure of Tfu_2981 from Thermobifida fusca, Northeast Structural Genomics Consortium Target TfR85A

Authors

Pulavarti, S., Eletsky, A., Mills, J.L., Sukumaran, D.K., Wang, D., Ciccosanti, C., Hamilton, K., Rost, B., Acton, T.B., Xiao, R., Everett, J.K., Lee, H., Prestegard, J.H., Montelione, G.T., Szyperski, T.

Assembly

TfR85A

Entity

1. TfR85A (polymer, Thiol state: all free), 151 monomers, 16854.73 Da Detail

MATLRRSVEV AAPAADVWTL VGDFSAIHRW HPQVSAPTLR GASPHTPGAE RVFGAGTEEE LVERLVERDE SARRLVYTMP DPPFPITNHR AVLEVVPRDD RHCTVVWTAM FDCSPETARE LESVIGDGVF AVGLNALAER YGRLEHHHHH H

Formula weight

16854.73 Da

Source organism

Thermobifida fusca

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 95.4 %, Completeness: 93.5 %, Completeness (bb): 95.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.5 % (1572 of 1682)	92.9 % (802 of 863)	93.9 % (632 of 673)	94.5 % (138 of 146)
Backbone	95.0 % (840 of 884)	95.0 % (285 of 300)	95.3 % (423 of 444)	94.3 % (132 of 140)
Sidechain	92.2 % (867 of 940)	91.8 % (517 of 563)	92.7 % (344 of 371)	100.0 % (6 of 6)
Aromatic	78.1 % (114 of 146)	78.1 % (57 of 73)	77.1 % (54 of 70)	100.0 % (3 of 3)
Methyl	100.0 % (178 of 178)	100.0 % (89 of 89)	100.0 % (89 of 89)

1. TfR85A

MATLRRSVEV AAPAADVWTL VGDFSAIHRW HPQVSAPTLR GASPHTPGAE RVFGAGTEEE LVERLVERDE SARRLVYTMP DPPFPITNHR AVLEVVPRDD RHCTVVWTAM FDCSPETARE LESVIGDGVF AVGLNALAER YGRLEHHHHH H

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.338 mM [U-5% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
10	TfR85A	[U-5% 13C; U-100% 15N]	1.338 mM
11	MES	natural abundance	20 mM
12	sodium chloride	natural abundance	100 mM
13	DTT	natural abundance	10 mM
14	DSS	natural abundance	50 uM
15	calcium chloride	natural abundance	5 mM
16	sodium azide	natural abundance	0.02 %
17	Pf1 phage	natural abundance	12.5 mg/mL
18	H2O	natural abundance	90 %
19	D2O	natural abundance	10 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.338 mM [U-5% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
20	TfR85A	[U-5% 13C; U-100% 15N]	1.338 mM
21	MES	natural abundance	20 mM
22	sodium chloride	natural abundance	100 mM
23	DTT	natural abundance	10 mM
24	DSS	natural abundance	50 uM
25	calcium chloride	natural abundance	5 mM
26	sodium azide	natural abundance	0.02 %
27	PEG	natural abundance	4 %
28	H2O	natural abundance	90 %
29	D2O	natural abundance	10 %

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.338 mM [U-5% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
30	TfR85A	[U-5% 13C; U-100% 15N]	1.338 mM
31	MES	natural abundance	20 mM
32	sodium chloride	natural abundance	100 mM
33	DTT	natural abundance	10 mM
34	DSS	natural abundance	50 uM
35	calcium chloride	natural abundance	5 mM
36	sodium azide	natural abundance	0.02 %
37	H2O	natural abundance	90 %
38	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: -0.16 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: -0.16 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: -0.13 ppm, Outliers: 1 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: 0.19 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LE1, Strand ID: A Detail

Release date

2011-07-05

Related entities 1. TfR85A, : 1 : 15 entities Detail

Experiments performed 18 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 900 MHz NYSBC_900

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

2 2D 1H-13C CT-HSQC

Instrument

Bruker Avance - 900 MHz NYSBC_900

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

3 3D HNCACB

Instrument

Bruker Avance - 600 MHz NYSBC_600

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz NYSBC_600

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

5 3D HNCO

Instrument

Bruker Avance - 600 MHz NYSBC_600

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

6 3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY

Instrument

Bruker Avance - 900 MHz NYSBC_900

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

7 3D HN(CA)CO

Instrument

Bruker Avance - 600 MHz NYSBC_600

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

8 3D HCCH-TOCSY

Instrument

Varian INOVA - 750 MHz UB_750

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

9 (4,3)D GFT HCCH-COSY-aliphatic

Instrument

Varian INOVA - 750 MHz UB_750

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

10 (4,3)D GFT HCCH-COSY-aromatic

Instrument

Varian INOVA - 750 MHz UB_750

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

11 2D 1H-13C CT-HSQC aromatic

Instrument

Bruker Avance - 900 MHz NYSBC_900

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

12 2D 1H-13C CT-HSQC methyl

Instrument

Varian INOVA - 500 MHz UB_500

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.338 mM [U-5% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
30	TfR85A	[U-5% 13C; U-100% 15N]	1.338 mM
31	MES	natural abundance	20 mM
32	sodium chloride	natural abundance	100 mM
33	DTT	natural abundance	10 mM
34	DSS	natural abundance	50 uM
35	calcium chloride	natural abundance	5 mM
36	sodium azide	natural abundance	0.02 %
37	H2O	natural abundance	90 %
38	D2O	natural abundance	10 %

13 2D J-modulation 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz UGA_600

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.338 mM [U-5% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
30	TfR85A	[U-5% 13C; U-100% 15N]	1.338 mM
31	MES	natural abundance	20 mM
32	sodium chloride	natural abundance	100 mM
33	DTT	natural abundance	10 mM
34	DSS	natural abundance	50 uM
35	calcium chloride	natural abundance	5 mM
36	sodium azide	natural abundance	0.02 %
37	H2O	natural abundance	90 %
38	D2O	natural abundance	10 %

14 2D J-modulation 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz UGA_600

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.338 mM [U-5% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
10	TfR85A	[U-5% 13C; U-100% 15N]	1.338 mM
11	MES	natural abundance	20 mM
12	sodium chloride	natural abundance	100 mM
13	DTT	natural abundance	10 mM
14	DSS	natural abundance	50 uM
15	calcium chloride	natural abundance	5 mM
16	sodium azide	natural abundance	0.02 %
17	Pf1 phage	natural abundance	12.5 mg/mL
18	H2O	natural abundance	90 %
19	D2O	natural abundance	10 %

15 2D J-modulation 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz UGA_600

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.338 mM [U-5% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
20	TfR85A	[U-5% 13C; U-100% 15N]	1.338 mM
21	MES	natural abundance	20 mM
22	sodium chloride	natural abundance	100 mM
23	DTT	natural abundance	10 mM
24	DSS	natural abundance	50 uM
25	calcium chloride	natural abundance	5 mM
26	sodium azide	natural abundance	0.02 %
27	PEG	natural abundance	4 %
28	H2O	natural abundance	90 %
29	D2O	natural abundance	10 %

16 2D 1H-15N LR-HSQC for Histidine

Instrument

Bruker Avance - 600 MHz NYSBC_600

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

17 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz NYSBC_600

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	natural abundance	10 %

18 2D (HB)CB(CGCDCE)HDHE

Instrument

Bruker Avance - 900 MHz NYSBC_900

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 1.07 mM [U-100% 13C; U-100% 15N], 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	TfR85A	[U-100% 13C; U-100% 15N]	1.07 mM
2	MES	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	10 mM
5	DSS	natural abundance	50 uM
6	calcium chloride	natural abundance	5 mM
7	sodium azide	natural abundance	0.02 %
8	H2O	natural abundance	90 %
9	D2O	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_17688_2le1.nef
Input source #2: Coordindates	2le1.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
MATLRRSVEVAAPAADVWTLVGDFSAIHRWHPQVSAPTLRGASPHTPGAERVFGAGTEEELVERLVERDESARRLVYTMPDPPFPITNHRAVLEVVPRDD
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MATLRRSVEVAAPAADVWTLVGDFSAIHRWHPQVSAPTLRGASPHTPGAERVFGAGTEEELVERLVERDESARRLVYTMPDPPFPITNHRAVLEVVPRDD

-------110-------120-------130-------140-------150-
RHCTVVWTAMFDCSPETARELESVIGDGVFAVGLNALAERYGRLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||
RHCTVVWTAMFDCSPETARELESVIGDGVFAVGLNALAERYGRLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	151	0	0	100.0

Content subtype: combined_17688_2le1.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1588		95.4 (chain: A, length: 151)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	4998 (1)	noe	95.4 (chain: A, length: 151)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_5	OK	140 (140)	.	62.3 (chain: A, length: 151)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_3	OK	72 (72)	.	47.7 (chain: A, length: 151)
2	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	59 (59)	.	39.1 (chain: A, length: 151)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 151, Sequence coverage: 95.4%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MATLRRSVEVAAPAADVWTLVGDFSAIHRWHPQVSAPTLRGASPHTPGAERVFGAGTEEELVERLVERDESARRLVYTMPDPPFPITNHRAVLEVVPRDD
 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
.ATLRRSVEVAAPAADVWTLVGDFSAIHRWHPQVSAPTLRGASPHTPGAERVFGAGTEEELVERLVERDESARRLVYTMPDPPFPITNHRAVLEVVPRDD
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------110-------120-------130-------140-------150-
RHCTVVWTAMFDCSPETARELESVIGDGVFAVGLNALAERYGRLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||      
RHCTVVWTAMFDCSPETARELESVIGDGVFAVGLNALAERYGRLE      
-------110-------120-------130-------140-----

Total number of assignments
- ¹H chemical shifts: 808
- ¹³C chemical shifts: 631
- ¹⁵N chemical shifts: 149

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
25	SER	HG	4.769
28	HIS	NE2	166.048
31	HIS	HE2	11.602
31	HIS	ND1	251.305
31	HIS	NE2	162.178
45	HIS	ND1	232.661
45	HIS	NE2	177.524
57	THR	HG1	5.775
78	THR	HG1	6.109
89	HIS	HE2	11.736
89	HIS	ND1	261.013
89	HIS	NE2	164.829
102	HIS	ND1	185.343
102	HIS	NE2	181.217
103	CYS	HG	2.845

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	863	802	92.9
¹³C chemical shifts	673	631	93.8
¹⁵N chemical shifts	161	140	87.0

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	300	285	95.0
¹³C chemical shifts	302	287	95.0
¹⁵N chemical shifts	140	132	94.3

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	563	517	91.8
¹³C chemical shifts	371	344	92.7
¹⁵N chemical shifts	21	8	38.1

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	92	91	98.9
¹³C chemical shifts	92	91	98.9

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	57	78.1
¹³C chemical shifts	70	54	77.1
¹⁵N chemical shifts	3	3	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: 151, Sequence coverage: 95.4%
- Total number of restraints: 4991
- Weight of restraints: 1.0 (4991)
- Potential type of restraints: square-well-parabolic (4991)
- Range of distance target values: 1.7, 3.15 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_5
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 151, Sequence coverage: 62.3%
- Total number of restraints: 140
- Total number of restraints per polymer type: 140
- Weight of restraints: 1.0 (140)
- Potential type of restraints: square-well-parabolic (140)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 151, Sequence coverage: 47.7%
- Total number of restraints: 72
- Potential type of restraints: undefined (72)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
- Saveframe: CNS/XPLOR_dipolar_coupling_4
  - Status: OK
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 151, Sequence coverage: 39.1%
  - Total number of restraints: 59
  - Potential type of restraints: undefined (59)
  - Range of observed RDC values: 100.0, -100.0 (Hz)
  - RDC restraints per residue

Keywords NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), PSI-2, Protein NMR, Protein Structure Initiative, Structural Genomics, Target TfR85A

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BMRB: 17688

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Chemical shift reference

Chemical shift reference

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Related entities 1. TfR85A, : 1 : 15 entities Detail

Experiments performed 18 experiments Detail

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NMR combined restraints 6 contents Detail