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BMRB: 34261

6GD5

The solution structure of the LptA-Thanatin complex

Authors

Moehle, K., Zerbe, O.

Assembly

Lipopolysaccharide export system protein LptA, Thanatin

Entity

1. Lipopolysaccharide export system protein LptA, Thanatin, entity 1 (polymer, Thiol state: not present), 117 monomers, 12757.06 Da Detail

VTGDTDQPIH IESDQQSLDM QGNVVTFTGN VIVTQGTIKI NADKVVVTRP GGEQGKEVID GYGKPATFYQ MQDNGKPVEG HASQMHYELA KDFVVLTGNA YLQQVDSNIK GDKITYL

2. Lipopolysaccharide export system protein LptA, Thanatin, entity 2 (polymer, Thiol state: all disulfide bound), 21 monomers, 2435.935 Da Detail

GSKKPVPIIY CNRRTGKCQR M

Total weight

15192.994 Da

Max. entity weight

12757.06 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	2:CYS11:SG	2:CYS18:SG

Source organism

Escherichia coli K-12 , Podisus maculiventris

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete1

Sequence coverage: 33.3 %, Completeness: 24.2 %, Completeness (bb): 26.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	24.2 % (382 of 1581)	22.8 % (188 of 824)	24.9 % (151 of 606)	28.5 % (43 of 151)
Backbone	26.6 % (217 of 816)	25.3 % (72 of 285)	26.6 % (106 of 399)	29.5 % (39 of 132)
Sidechain	23.0 % (204 of 888)	21.5 % (116 of 539)	25.5 % (84 of 330)	21.1 % (4 of 19)
Aromatic	6.7 % (6 of 90)	8.9 % (4 of 45)	4.4 % (2 of 45)
Methyl	17.6 % (26 of 148)	14.9 % (11 of 74)	20.3 % (15 of 74)

1. entity 1

VTGDTDQPIH IESDQQSLDM QGNVVTFTGN VIVTQGTIKI NADKVVVTRP GGEQGKEVID GYGKPATFYQ MQDNGKPVEG HASQMHYELA KDFVVLTGNA YLQQVDSNIK GDKITYL

2. entity 2

GSKKPVPIIY CNRRTGKCQR M

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 308 (±0.1) K, pH 7.5 (±0.2), Details 150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	entity_1		0.0 ~ 0.0 mM
2	entity_2		0.0 ~ 0.0 mM
3	sodium chloride	natural abundance	150 (±2.0) mM
4	CHAPS	natural abundance	20 (±1.0) mM
5	sodium phosphate	natural abundance	50 (±2.0) mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 308 (±0.1) K, pH 7.5 (±0.2), Details 150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 308 (±0.1) K, pH 7.5 (±0.2), Details 150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
11	entity_1		0.0 ~ 0.0 mM
12	entity_2		0.0 ~ 0.0 mM
13	sodium chloride	natural abundance	150 (±2.0) mM
14	CHAPS	natural abundance	20 (±1.0) mM
15	sodium phosphate	natural abundance	50 (±2.0) mM

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 308 (±0.1) K, pH 7.5 (±0.2), Details 150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

Chem. Shift Complete2

Sequence coverage: 82.6 %, Completeness: 47.2 %, Completeness (bb): 53.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	47.2 % (1493 of 3162)	45.8 % (755 of 1648)	48.5 % (588 of 1212)	49.7 % (150 of 302)
Backbone	53.2 % (868 of 1632)	52.8 % (301 of 570)	53.1 % (424 of 798)	54.2 % (143 of 264)
Sidechain	43.1 % (765 of 1776)	42.1 % (454 of 1078)	46.1 % (304 of 660)	18.4 % (7 of 38)
Aromatic	27.2 % (49 of 180)	36.7 % (33 of 90)	17.8 % (16 of 90)
Methyl	49.7 % (147 of 296)	50.0 % (74 of 148)	49.3 % (73 of 148)

1. entity 1

VTGDTDQPIH IESDQQSLDM QGNVVTFTGN VIVTQGTIKI NADKVVVTRP GGEQGKEVID GYGKPATFYQ MQDNGKPVEG HASQMHYELA KDFVVLTGNA YLQQVDSNIK GDKITYL

2. entity 2

GSKKPVPIIY CNRRTGKCQR M

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 308 (±0.1) K, pH 7.5 (±0.2), Details 150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	entity_1		0.0 ~ 0.0 mM
2	entity_2		0.0 ~ 0.0 mM
3	sodium chloride	natural abundance	150 (±2.0) mM
4	CHAPS	natural abundance	20 (±1.0) mM
5	sodium phosphate	natural abundance	50 (±2.0) mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 308 (±0.1) K, pH 7.5 (±0.2), Details 150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 308 (±0.1) K, pH 7.5 (±0.2), Details 150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
11	entity_1		0.0 ~ 0.0 mM
12	entity_2		0.0 ~ 0.0 mM
13	sodium chloride	natural abundance	150 (±2.0) mM
14	CHAPS	natural abundance	20 (±1.0) mM
15	sodium phosphate	natural abundance	50 (±2.0) mM

Sample #4

Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 308 (±0.1) K, pH 7.5 (±0.2), Details 150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.65 ppm	internal	indirect	0.2514495
¹H	water	protons	4.65 ppm	internal	direct	1.0
¹⁵N	water	protons	4.65 ppm	internal	indirect	0.101329

Referencing offset: 0.19 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.65 ppm	internal	indirect	0.2514495
¹H	water	protons	4.65 ppm	internal	direct	1.0
¹⁵N	water	protons	4.65 ppm	internal	indirect	0.101329

Referencing offset: 0.19 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.65 ppm	internal	indirect	0.2514495
¹H	water	protons	4.65 ppm	internal	direct	1.0
¹⁵N	water	protons	4.65 ppm	internal	indirect	0.101329

Referencing offset: -0.24 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	water	protons	4.65 ppm	internal	indirect	0.2514495
¹H	water	protons	4.65 ppm	internal	direct	1.0
¹⁵N	water	protons	4.65 ppm	internal	indirect	0.101329

Referencing offset: 0.91 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 6GD5, Strand ID: A, B Detail

Release date

2018-04-29

Citation

Thanatin targets the intermembrane protein complex required for lipopolysaccharide transport in Escherichia coli
Vetterli, S.U., Zerbe, K., Muller, M., Urfer, M., Mondal, M., Wang, S.Y., Moehle, K., Zerbe, O., Vitale, A., Pessi, G., Eberl, L., Wollscheid, B., Robinson, J.A.
Sci. Adv. (2018), 4, eaau2634-eaau2634, PubMed 30443594 , DOI 10.1126/sciadv.aau2634 , Abstract

Related entities 1. Lipopolysaccharide export system protein LptA, Thanatin, entity 1, : 1 : 8 : 2 : 10 entities Detail

Related entities 2. Lipopolysaccharide export system protein LptA, Thanatin, entity 2, : 1 entities Detail

Experiments performed 29 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance-Neo - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 bar, Temperature 308 (±0.1) K, pH 7.5 (±0.2), Details 150 mM sodium chloride, 20 mM CHAPS, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

2 2D 1H-15N HSQC

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

3 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

4 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

5 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

6 3D 1H-15N NOESY

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

7 3D HCCH-TOCSY

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

8 3D HBHA(CO)NH

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

9 3D HNCACB

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

10 3D CBCA(CO)NH

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

11 3D HNCO

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

12 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

13 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

14 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

15 13C,15N filtered, 13C edited (aliph) NOESY

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

16 3D HNCO

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

17 13C,15N filtered, 13C edited (aliph.) NOESY

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

18 3D 13C,15N-filtered, 15N edited NOESY

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

19 3D 13C,15N-filtered, 15N edited NOESY

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

20 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

21 3D 1H-15N NOESY

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

22 3D HCCH-TOCSY

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

23 3D HBHA(CO)NH

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

24 3D HNCACB

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

25 3D CBCA(CO)NH

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

26 HBCBCGCDHE

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

27 HBCBCGCDCEHE

Instrument

Bruker Avance-Neo - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

28 13C,15N filtered, 13C edited (aro.) NOESY

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
6	entity_1		0.0 ~ 0.0 mM
7	entity_2		0.0 ~ 0.0 mM
8	sodium chloride	natural abundance	150 (±2.0) mM
9	CHAPS	natural abundance	20 (±1.0) mM
10	sodium phosphate	natural abundance	50 (±2.0) mM

29 13C,15N filtered, 13C edited (arom.) NOESY

Instrument

Bruker Avance-Neo - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
16	entity_1		0.0 ~ 0.0 mM
17	entity_2		0.0 ~ 0.0 mM
18	sodium chloride	natural abundance	150 (±2.0) mM
19	CHAPS	natural abundance	20 (±1.0) mM
20	sodium phosphate	natural abundance	50 (±2.0) mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_34261_6gd5.nef
Input source #2: Coordindates	6gd5.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
B:211:CYS:SG	B:218:CYS:SG	oxidized, CA 54.795, CB 48.049 ppm	oxidized, CA 55.382, CB 47.798 ppm	2.035

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

130-------140----
YLQQVDSNIKGDKITYL
|||||||||||||||||
YLQQVDSNIKGDKITYL
-------110-------

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

-------210-------220-
GSKKPVPIIYCNRRTGKCQRM
|||||||||||||||||||||
GSKKPVPIIYCNRRTGKCQRM
--------10--------20-

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	117	0	0	100.0
B	B	21	0	0	100.0

Content subtype: combined_34261_6gd5.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	215		95.2 (chain: B, length: 21)
2	Assigned chemical shifts	assigned_chemical_shifts_2	Warning	1096		97.4 (chain: A, length: 117)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	1499 (1)	noe	92.3 (chain: A, length: 117), 90.5 (chain: B, length: 21)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	1224 (1224)	.	98.3 (chain: A, length: 117), 95.2 (chain: B, length: 21)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 21, Sequence coverage: 95.2%
- Total number of assignments
  - ¹H chemical shifts: 126
  - ¹³C chemical shifts: 71
  - ¹⁵N chemical shifts: 18
- Completeness of assignments
  - Entity_assemble_ID: B
- Redox state of CYS
- Peptide bond of PRO
- 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: B
Saveframe: assigned_chemical_shifts_2
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 117, Sequence coverage: 97.4%
- Total number of assignments
  - ¹H chemical shifts: 560
  - ¹³C chemical shifts: 431
  - ¹⁵N chemical shifts: 105
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	141	126	89.4
¹³C chemical shifts	96	71	74.0
¹⁵N chemical shifts	24	18	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	42	37	88.1
¹³C chemical shifts	42	20	47.6
¹⁵N chemical shifts	19	16	84.2

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 117, Sequence coverage: 92.3%
  - Entity_assembly_ID: B, Chain length: 21, Sequence coverage: 90.5%
- Total number of restraints: 1499
- Weight of restraints: 1.0 (1499)
- Potential type of restraints: upper-bound-parabolic (1499)
- Range of distance target values: 2.49, 5.5 (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: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 117, Sequence coverage: 98.3%
  - Entity_assembly_ID: B, Chain length: 21, Sequence coverage: 95.2%
- Total number of restraints: 1224
- Total number of restraints per polymer type: 1224
- Weight of restraints: 1.0 (1224)
- Potential type of restraints: square-well-parabolic (1224)
- Plot of Phi-Psi angle restraints
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords ANTIBIOTIC, LPS biosynthesis inhibitor complex NMR

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	99	89	89.9
¹³C chemical shifts	54	51	94.4
¹⁵N chemical shifts	5	2	40.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	683	559	81.8
¹³C chemical shifts	510	431	84.5
¹⁵N chemical shifts	131	105	80.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	243	227	93.4
¹³C chemical shifts	234	215	91.9
¹⁵N chemical shifts	113	102	90.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	440	332	75.5
¹³C chemical shifts	276	216	78.3
¹⁵N chemical shifts	18	3	16.7

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BMRB: 34261

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Lipopolysaccharide export system protein LptA, Thanatin, entity 1, : 1 : 8 : 2 : 10 entities Detail

Related entities 2. Lipopolysaccharide export system protein LptA, Thanatin, entity 2, : 1 entities Detail

Experiments performed 29 experiments Detail

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