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BMRB: 17026

2L02

Solution NMR Structure of protein BT2368 from Bacteroides thetaiotaomicron, Northeast Structural Genomics Consortium Target BtR375

Authors

Eletsky, A., Lee, H., Wang, D., Ciccosanti, C., Hamilton, K., Acton, T.B., Xiao, R., Everett, J.K., Prestegard, J.H., Montelione, G.T., Szyperski, T.

Assembly

BtR375

Entity

1. BtR375 (polymer, Thiol state: not present), 82 monomers, 9203.291 × 2 Da Detail

MDKKIVGANA GKVWHALNEA DGISIPELAR KVNLSVESTA LAVGWLAREN KVVIERKNGL IEIYNEGHFD FSFGLEHHHH HH

Total weight

18406.582 Da

Max. entity weight

9203.291 Da

Source organism

Bacteroides thetaiotaomicron

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

RDCs, assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 93.9 %, Completeness: 91.0 %, Completeness (bb): 93.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.0 % (868 of 954)	91.9 % (451 of 491)	89.3 % (334 of 374)	93.3 % (83 of 89)
Backbone	93.3 % (457 of 490)	92.9 % (158 of 170)	93.7 % (224 of 239)	92.6 % (75 of 81)
Sidechain	89.2 % (481 of 539)	91.3 % (293 of 321)	85.7 % (180 of 210)	100.0 % (8 of 8)
Aromatic	57.4 % (54 of 94)	66.0 % (31 of 47)	46.7 % (21 of 45)	100.0 % (2 of 2)
Methyl	99.0 % (97 of 98)	100.0 % (49 of 49)	98.0 % (48 of 49)

1. BtR375

MDKKIVGANA GKVWHALNEA DGISIPELAR KVNLSVESTA LAVGWLAREN KVVIERKNGL IEIYNEGHFD FSFGLEHHHH HH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-5% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
8	BtR375	[U-5% 13C; U-100% 15N]	1.1 mM
9	ammonium acetate	natural abundance	20 mM
10	sodium chloride	natural abundance	100 mM
11	calcium chloride	natural abundance	5 mM
12	sodium azide	natural abundance	0.02 %
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

Sample #3

Solvent system 80% H2O/20% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-5% 13C; U-100% 15N] BtR375, 80% H2O/20% D2O, aligned in PEG/hexanol

#	Name	Isotope labeling	Concentration
15	BtR375	[U-5% 13C; U-100% 15N]	0.9 mM
16	ammonium acetate	natural abundance	18 mM
17	sodium chloride	natural abundance	91 mM
18	calcium chloride	natural abundance	4.6 mM
19	sodium azide	natural abundance	0.018 %
20	C12E5 polyethylene glycol	natural abundance	4 %
21	hexanol	natural abundance	4 %
22	H2O	natural abundance	80 %
23	D2O	natural abundance	20 %

Sample #4

Solvent system 80% H2O/20% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-5% 13C; U-100% 15N] BtR375, 80% H2O/20% D2O, aligned in polyacrylamide gel

#	Name	Isotope labeling	Concentration
24	BtR375	[U-5% 13C; U-100% 15N]	1.2 mM
25	ammonium acetate	natural abundance	18 mM
26	sodium chloride	natural abundance	91 mM
27	calcium chloride	natural abundance	4.6 mM
28	sodium azide	natural abundance	0.018 %
29	H2O	natural abundance	80 %
30	D2O	natural abundance	20 %

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: 0.06 ppm, Outliers: 1 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: 0.06 ppm, Outliers: 1 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: 0.03 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: 0.19 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L02, Strand ID: A, B Detail

RDC

94 RDC values in 2 lists
Field strength (¹H) 599.5202 MHz, Pressure 1 null, Temperature 298 K, pH 6.5 Detail

Release date

2010-08-22

Citation

Solution NMR structures reveal unique homodimer formation by a winged helix-turn-helix motif and provide first structures for protein domain family PF10771
Eletsky, A., Lee, H., Wang, D., Ciccosanti, C., Hamilton, K., Acton, T.B., Xiao, R., Everett, J.K., Prestegard, J.H., Montelione, G.T., Szyperski, T.
J. Struct. Funct. Genomics (2012), 13, 1-7, PubMed 22223187 , DOI 10.1007/s10969-011-9121-3 , Abstract

Related entities 1. BtR375, : 1 : 2 entities Detail

Experiments performed 17 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

2 2D 1H-13C CT-HSQC aliphatic

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

3 3D HNCO

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

5 3D HNCACB

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

6 2D 1H-13C CT-HSQC aromatic

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

7 3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

8 3D HN(CA)CO

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

9 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

10 3D HCCH-COSY aliphatic

Instrument

Varian INOVA - 600 MHz UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

11 3D HCCH-COSY aromatic

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

12 3D HCCH-TOCSY aliphatic

Instrument

Bruker Avance - 600 MHz NYSBC

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	D2O	natural abundance	10 %

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

Instrument

Varian INOVA - 750 MHz UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-5% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
8	BtR375	[U-5% 13C; U-100% 15N]	1.1 mM
9	ammonium acetate	natural abundance	20 mM
10	sodium chloride	natural abundance	100 mM
11	calcium chloride	natural abundance	5 mM
12	sodium azide	natural abundance	0.02 %
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

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

Instrument

Varian INOVA - 600 MHz UGA

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-5% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
8	BtR375	[U-5% 13C; U-100% 15N]	1.1 mM
9	ammonium acetate	natural abundance	20 mM
10	sodium chloride	natural abundance	100 mM
11	calcium chloride	natural abundance	5 mM
12	sodium azide	natural abundance	0.02 %
13	H2O	natural abundance	90 %
14	D2O	natural abundance	10 %

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

Instrument

Varian INOVA - 600 MHz UGA

Sample

State anisotropic, Solvent system 80% H2O/20% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-5% 13C; U-100% 15N] BtR375, 80% H2O/20% D2O, aligned in PEG/hexanol

#	Name	Isotope labeling	Concentration
15	BtR375	[U-5% 13C; U-100% 15N]	0.9 mM
16	ammonium acetate	natural abundance	18 mM
17	sodium chloride	natural abundance	91 mM
18	calcium chloride	natural abundance	4.6 mM
19	sodium azide	natural abundance	0.018 %
20	C12E5 polyethylene glycol	natural abundance	4 %
21	hexanol	natural abundance	4 %
22	H2O	natural abundance	80 %
23	D2O	natural abundance	20 %

16 2D J-modulation 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz UGA

Sample

#	Name	Isotope labeling	Concentration
24	BtR375	[U-5% 13C; U-100% 15N]	1.2 mM
25	ammonium acetate	natural abundance	18 mM
26	sodium chloride	natural abundance	91 mM
27	calcium chloride	natural abundance	4.6 mM
28	sodium azide	natural abundance	0.018 %
29	H2O	natural abundance	80 %
30	D2O	natural abundance	20 %

17 2D 1H-15N LR-HSQC for Histidine

Instrument

Varian INOVA - 600 MHz UB

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 null, Temperature 298 K, pH 6.5, Details 1.3 mM [U-100% 13C; U-100% 15N] BtR375, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	BtR375	[U-100% 13C; U-100% 15N]	1.1 mM
2	ammonium acetate	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	calcium chloride	natural abundance	5 mM
5	sodium azide	natural abundance	0.02 %
6	H2O	natural abundance	90 %
7	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, RDC restraints	combined_17026_2l02.nef
Input source #2: Coordindates	2l02.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--
MDKKIVGANAGKVWHALNEADGISIPELARKVNLSVESTALAVGWLARENKVVIERKNGLIEIYNEGHFDFSFGLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MDKKIVGANAGKVWHALNEADGISIPELARKVNLSVESTALAVGWLARENKVVIERKNGLIEIYNEGHFDFSFGLEHHHHHH

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

--------10--------20--------30--------40--------50--------60--------70--------80--
MDKKIVGANAGKVWHALNEADGISIPELARKVNLSVESTALAVGWLARENKVVIERKNGLIEIYNEGHFDFSFGLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MDKKIVGANAGKVWHALNEADGISIPELARKVNLSVESTALAVGWLARENKVVIERKNGLIEIYNEGHFDFSFGLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	82	0	0	100.0
B	B	82	0	0	100.0

Content subtype: combined_17026_2l02.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	879		93.9 (chain: A, length: 82)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	3115 (1)	noe	92.7 (chain: A, length: 82), 92.7 (chain: B, length: 82)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	244 (244)	.	79.3 (chain: A, length: 82), 79.3 (chain: B, length: 82)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	188 (188)	.	61.0 (chain: A, length: 82), 61.0 (chain: B, length: 82)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 93.9%
- Total number of assignments
  - ¹H chemical shifts: 454
  - ¹³C chemical shifts: 334
  - ¹⁵N chemical shifts: 91
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
15	HIS	ND1	176.488
15	HIS	NE2	173.685
56	ARG	HH11	6.766
56	ARG	HH12	6.766
56	ARG	HH21	6.766
56	ARG	HH22	6.766
56	ARG	NH1	72.208
56	ARG	NH2	72.208
68	HIS	ND1	177.847
68	HIS	NE2	173.819

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	491	450	91.6
¹³C chemical shifts	374	334	89.3
¹⁵N chemical shifts	92	85	92.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	170	157	92.4
¹³C chemical shifts	164	154	93.9
¹⁵N chemical shifts	81	74	91.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	321	293	91.3
¹³C chemical shifts	210	180	85.7
¹⁵N chemical shifts	11	11	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	50	50	100.0
¹³C chemical shifts	50	49	98.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	31	66.0
¹³C chemical shifts	45	21	46.7
¹⁵N chemical shifts	2	2	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 92.7%
  - Entity_assembly_ID: B, Chain length: 82, Sequence coverage: 92.7%
- Total number of restraints: 3105
- Weight of restraints: 1.0 (3105)
- Potential type of restraints: square-well-parabolic (3105)
- Range of distance target values: 1.65, 3.15 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- 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: 82, Sequence coverage: 79.3%
  - Entity_assembly_ID: B, Chain length: 82, Sequence coverage: 79.3%
- Total number of restraints: 244
- Total number of restraints per polymer type: 244
- Weight of restraints: 1.0 (244)
- Potential type of restraints: square-well-parabolic (244)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_4

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 61.0%

--------10--------20--------30--------40--------50--------60--------70--------80--
MDKKIVGANAGKVWHALNEADGISIPELARKVNLSVESTALAVGWLARENKVVIERKNGLIEIYNEGHFDFSFGLEHHHHHH
    |||| ||| |  ||||| | | ||||||||||||  ||||||||| ||||| |||| |||||                
....IVGA.AGK.W..LNEAD.I.I.ELARKVNLSVES..LAVGWLARE.KVVIE.KNGL.EIYNE                
--------10--------20--------30--------40--------50--------60------

Entity_assembly_ID: B, Chain length: 82, Sequence coverage: 61.0%

--------10--------20--------30--------40--------50--------60--------70--------80--
MDKKIVGANAGKVWHALNEADGISIPELARKVNLSVESTALAVGWLARENKVVIERKNGLIEIYNEGHFDFSFGLEHHHHHH
    |||| ||| |  ||||| | | ||||||||||||  ||||||||| ||||| |||| |||||                
....IVGA.AGK.W..LNEAD.I.I.ELARKVNLSVES..LAVGWLARE.KVVIE.KNGL.EIYNE                
--------10--------20--------30--------40--------50--------60------

Total number of restraints: 188
Potential type of restraints: undefined (188)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None
- Chain_ID: B
  None

Keywords NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG), PSI-2, Protein NMR, Protein Structure Initiative, Structural Genomics, Target BtR375, homodimer

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Found 1 Document (0.747 seconds)

BMRB: 17026

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. BtR375, : 1 : 2 entities Detail

Experiments performed 17 experiments Detail

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NMR combined restraints 5 contents Detail