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BMRB: 16065

2KC8

Structure of E. coli toxin RelE(R81A/R83A)mutant in complex with antitoxin RelBc (K47-L79) peptide

Authors

Li, G., Zhang, Y., Inouye, M., Ikura, M.

Assembly

RelE:RelBc complex

Entity

1. RelE (polymer, Thiol state: all free), 98 monomers, 11336.13 Da Detail

GSHMAYFLDF DERALKEWRK LGSTVREQLK KKLVEVLESP RIEANKLRGM PDCYKIKLRS SGYRLVYQVI DEKVVVFVIS VGKAEASEVY SEAVKRIL

2. RelBc (polymer, Thiol state: not present), 36 monomers, 4128.639 Da Detail

GSHKQTLLSD EDAELVEIVK ERLRNPKPVR VTLDEL

Total weight

15464.77 Da

Max. entity weight

11336.13 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.8 %, Completeness: 88.4 %, Completeness (bb): 84.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	88.4 % (1435 of 1624)	93.7 % (799 of 853)	80.0 % (508 of 635)	94.1 % (128 of 136)
Backbone	84.4 % (672 of 796)	93.3 % (252 of 270)	75.0 % (297 of 396)	94.6 % (123 of 130)
Sidechain	92.3 % (882 of 956)	93.8 % (547 of 583)	89.9 % (330 of 367)	83.3 % (5 of 6)
Aromatic	66.7 % (60 of 90)	84.4 % (38 of 45)	50.0 % (22 of 44)	0.0 % (0 of 1)
Methyl	96.5 % (166 of 172)	95.3 % (82 of 86)	97.7 % (84 of 86)

1. RelE

GSHMAYFLDF DERALKEWRK LGSTVREQLK KKLVEVLESP RIEANKLRGM PDCYKIKLRS SGYRLVYQVI DEKVVVFVIS VGKAEASEVY SEAVKRIL

2. RelBc

GSHKQTLLSD EDAELVEIVK ERLRNPKPVR VTLDEL

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
1	RelE	[U-13C; U-15N]	0.5 (±0.2) mM
2	RelBc	natural abundance	0.5 (±0.2) mM
3	sodium phosphate	natural abundance	25 mM
4	sodium chloride	natural abundance	500 mM
5	DTT	natural abundance	1 mM
6	sodium azide	natural abundance	0.5 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
7	RelE	natural abundance	0.5 (±0.1) mM
8	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
9	sodium phosphate	natural abundance	25 (±2.5) mM
10	sodium chloride	natural abundance	500 (±50.0) mM
11	DTT	natural abundance	1 (±0.1) mM
12	sodium azide	natural abundance	0.5 (±0.1) mM

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
13	RelE	[U-13C; U-15N]	0.5 (±0.1) mM
14	RelBc	natural abundance	0.5 (±0.1) mM
15	sodium phosphate	natural abundance	25 (±2.5) mM
16	sodium chloride	natural abundance	500 (±50.0) mM
17	DTT	natural abundance	1 (±0.1) mM
18	sodium azide	natural abundance	0.5 (±0.1) mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
19	RelE	natural abundance	0.5 (±0.1) mM
20	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
21	sodium phosphate	natural abundance	25 (±2.5) mM
22	sodium chloride	natural abundance	500 (±50.0) mM
23	DTT	natural abundance	1 (±0.1) mM
24	sodium azide	natural abundance	0.5 (±0.1) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 2KC8, Strand ID: A, B Detail

Release date

2009-04-21

Citation

Inhibitory mechanism of Escherichia coli RelE-RelB toxin-antitoxin module involves a helix displacement near an mRNA interferase active site
Li, G., Zhang, Y., Inouye, M., Ikura, M.
J. Biol. Chem. (2009), 284, 14628-14636, PubMed 19297318 , DOI 10.1074/jbc.M809656200 , Abstract

Related entities 1. RelE, : 1 : 1 : 7 : 5 entities Detail

Related entities 2. RelBc, : 1 : 3 : 4 entities Detail

Interaction partners 1. RelE, : 12 : 1 interactors Detail

More details for 13 interactors identified by 3 citations

Interaction partners 2. RelBc, : 1 : 1 interactors Detail

More details for 2 interactors identified by 2 citations

Experiments performed 24 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
1	RelE	[U-13C; U-15N]	0.5 (±0.2) mM
2	RelBc	natural abundance	0.5 (±0.2) mM
3	sodium phosphate	natural abundance	25 mM
4	sodium chloride	natural abundance	500 mM
5	DTT	natural abundance	1 mM
6	sodium azide	natural abundance	0.5 mM

2 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
1	RelE	[U-13C; U-15N]	0.5 (±0.2) mM
2	RelBc	natural abundance	0.5 (±0.2) mM
3	sodium phosphate	natural abundance	25 mM
4	sodium chloride	natural abundance	500 mM
5	DTT	natural abundance	1 mM
6	sodium azide	natural abundance	0.5 mM

3 3D HNCACB

Instrument

Bruker Avance - 600 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
1	RelE	[U-13C; U-15N]	0.5 (±0.2) mM
2	RelBc	natural abundance	0.5 (±0.2) mM
3	sodium phosphate	natural abundance	25 mM
4	sodium chloride	natural abundance	500 mM
5	DTT	natural abundance	1 mM
6	sodium azide	natural abundance	0.5 mM

4 3D C(CO)NH

Instrument

Bruker Avance - 600 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
1	RelE	[U-13C; U-15N]	0.5 (±0.2) mM
2	RelBc	natural abundance	0.5 (±0.2) mM
3	sodium phosphate	natural abundance	25 mM
4	sodium chloride	natural abundance	500 mM
5	DTT	natural abundance	1 mM
6	sodium azide	natural abundance	0.5 mM

5 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
1	RelE	[U-13C; U-15N]	0.5 (±0.2) mM
2	RelBc	natural abundance	0.5 (±0.2) mM
3	sodium phosphate	natural abundance	25 mM
4	sodium chloride	natural abundance	500 mM
5	DTT	natural abundance	1 mM
6	sodium azide	natural abundance	0.5 mM

6 3D HNCO

Instrument

Bruker Avance - 600 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
1	RelE	[U-13C; U-15N]	0.5 (±0.2) mM
2	RelBc	natural abundance	0.5 (±0.2) mM
3	sodium phosphate	natural abundance	25 mM
4	sodium chloride	natural abundance	500 mM
5	DTT	natural abundance	1 mM
6	sodium azide	natural abundance	0.5 mM

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
1	RelE	[U-13C; U-15N]	0.5 (±0.2) mM
2	RelBc	natural abundance	0.5 (±0.2) mM
3	sodium phosphate	natural abundance	25 mM
4	sodium chloride	natural abundance	500 mM
5	DTT	natural abundance	1 mM
6	sodium azide	natural abundance	0.5 mM

8 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
13	RelE	[U-13C; U-15N]	0.5 (±0.1) mM
14	RelBc	natural abundance	0.5 (±0.1) mM
15	sodium phosphate	natural abundance	25 (±2.5) mM
16	sodium chloride	natural abundance	500 (±50.0) mM
17	DTT	natural abundance	1 (±0.1) mM
18	sodium azide	natural abundance	0.5 (±0.1) mM

9 3D HCCH-COSY

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
13	RelE	[U-13C; U-15N]	0.5 (±0.1) mM
14	RelBc	natural abundance	0.5 (±0.1) mM
15	sodium phosphate	natural abundance	25 (±2.5) mM
16	sodium chloride	natural abundance	500 (±50.0) mM
17	DTT	natural abundance	1 (±0.1) mM
18	sodium azide	natural abundance	0.5 (±0.1) mM

10 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
13	RelE	[U-13C; U-15N]	0.5 (±0.1) mM
14	RelBc	natural abundance	0.5 (±0.1) mM
15	sodium phosphate	natural abundance	25 (±2.5) mM
16	sodium chloride	natural abundance	500 (±50.0) mM
17	DTT	natural abundance	1 (±0.1) mM
18	sodium azide	natural abundance	0.5 (±0.1) mM

11 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
13	RelE	[U-13C; U-15N]	0.5 (±0.1) mM
14	RelBc	natural abundance	0.5 (±0.1) mM
15	sodium phosphate	natural abundance	25 (±2.5) mM
16	sodium chloride	natural abundance	500 (±50.0) mM
17	DTT	natural abundance	1 (±0.1) mM
18	sodium azide	natural abundance	0.5 (±0.1) mM

12 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
7	RelE	natural abundance	0.5 (±0.1) mM
8	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
9	sodium phosphate	natural abundance	25 (±2.5) mM
10	sodium chloride	natural abundance	500 (±50.0) mM
11	DTT	natural abundance	1 (±0.1) mM
12	sodium azide	natural abundance	0.5 (±0.1) mM

13 2D 1H-15N HSQC

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
7	RelE	natural abundance	0.5 (±0.1) mM
8	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
9	sodium phosphate	natural abundance	25 (±2.5) mM
10	sodium chloride	natural abundance	500 (±50.0) mM
11	DTT	natural abundance	1 (±0.1) mM
12	sodium azide	natural abundance	0.5 (±0.1) mM

14 3D HNCACB

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
7	RelE	natural abundance	0.5 (±0.1) mM
8	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
9	sodium phosphate	natural abundance	25 (±2.5) mM
10	sodium chloride	natural abundance	500 (±50.0) mM
11	DTT	natural abundance	1 (±0.1) mM
12	sodium azide	natural abundance	0.5 (±0.1) mM

15 3D C(CO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
7	RelE	natural abundance	0.5 (±0.1) mM
8	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
9	sodium phosphate	natural abundance	25 (±2.5) mM
10	sodium chloride	natural abundance	500 (±50.0) mM
11	DTT	natural abundance	1 (±0.1) mM
12	sodium azide	natural abundance	0.5 (±0.1) mM

16 3D H(CCO)NH

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
7	RelE	natural abundance	0.5 (±0.1) mM
8	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
9	sodium phosphate	natural abundance	25 (±2.5) mM
10	sodium chloride	natural abundance	500 (±50.0) mM
11	DTT	natural abundance	1 (±0.1) mM
12	sodium azide	natural abundance	0.5 (±0.1) mM

17 3D HNCO

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
7	RelE	natural abundance	0.5 (±0.1) mM
8	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
9	sodium phosphate	natural abundance	25 (±2.5) mM
10	sodium chloride	natural abundance	500 (±50.0) mM
11	DTT	natural abundance	1 (±0.1) mM
12	sodium azide	natural abundance	0.5 (±0.1) mM

18 3D 1H-15N NOESY

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
7	RelE	natural abundance	0.5 (±0.1) mM
8	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
9	sodium phosphate	natural abundance	25 (±2.5) mM
10	sodium chloride	natural abundance	500 (±50.0) mM
11	DTT	natural abundance	1 (±0.1) mM
12	sodium azide	natural abundance	0.5 (±0.1) mM

19 2D 1H-13C HSQC

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
19	RelE	natural abundance	0.5 (±0.1) mM
20	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
21	sodium phosphate	natural abundance	25 (±2.5) mM
22	sodium chloride	natural abundance	500 (±50.0) mM
23	DTT	natural abundance	1 (±0.1) mM
24	sodium azide	natural abundance	0.5 (±0.1) mM

20 3D HCCH-COSY

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
19	RelE	natural abundance	0.5 (±0.1) mM
20	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
21	sodium phosphate	natural abundance	25 (±2.5) mM
22	sodium chloride	natural abundance	500 (±50.0) mM
23	DTT	natural abundance	1 (±0.1) mM
24	sodium azide	natural abundance	0.5 (±0.1) mM

21 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
19	RelE	natural abundance	0.5 (±0.1) mM
20	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
21	sodium phosphate	natural abundance	25 (±2.5) mM
22	sodium chloride	natural abundance	500 (±50.0) mM
23	DTT	natural abundance	1 (±0.1) mM
24	sodium azide	natural abundance	0.5 (±0.1) mM

22 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
19	RelE	natural abundance	0.5 (±0.1) mM
20	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
21	sodium phosphate	natural abundance	25 (±2.5) mM
22	sodium chloride	natural abundance	500 (±50.0) mM
23	DTT	natural abundance	1 (±0.1) mM
24	sodium azide	natural abundance	0.5 (±0.1) mM

23 3D X-filtered 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelE complexed with unlabeled RelBc.

#	Name	Isotope labeling	Concentration
13	RelE	[U-13C; U-15N]	0.5 (±0.1) mM
14	RelBc	natural abundance	0.5 (±0.1) mM
15	sodium phosphate	natural abundance	25 (±2.5) mM
16	sodium chloride	natural abundance	500 (±50.0) mM
17	DTT	natural abundance	1 (±0.1) mM
18	sodium azide	natural abundance	0.5 (±0.1) mM

24 3D X-filtered 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz UltraStabilized and UltraShield magnet equipped with TCI CryoProbe

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 296.5 (±0.1) K, pH 6.5 (±0.05), Details 13C,15N labeled RelBc complexed with unlabeled RelE.

#	Name	Isotope labeling	Concentration
19	RelE	natural abundance	0.5 (±0.1) mM
20	RelBc	[U-13C; U-15N]	0.5 (±0.1) mM
21	sodium phosphate	natural abundance	25 (±2.5) mM
22	sodium chloride	natural abundance	500 (±50.0) mM
23	DTT	natural abundance	1 (±0.1) mM
24	sodium azide	natural abundance	0.5 (±0.1) mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16065_2kc8.nef
Input source #2: Coordindates	2kc8.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-----
GSHMAYFLDFDERALKEWRKLGSTVREQLKKKLVEVLESPRIEANKLRGMPDCYKIKLRSSGYRLVYQVIDEKVVVFVISVGKAEASEVYSEAVKRIL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMAYFLDFDERALKEWRKLGSTVREQLKKKLVEVLESPRIEANKLRGMPDCYKIKLRSSGYRLVYQVIDEKVVVFVISVGKAEASEVYSEAVKRIL
--------10--------20--------30--------40--------50--------60--------70--------80--------90--------

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

-----50--------60--------70---------
GSHKQTLLSDEDAELVEIVKERLRNPKPVRVTLDEL
||||||||||||||||||||||||||||||||||||
GSHKQTLLSDEDAELVEIVKERLRNPKPVRVTLDEL
--------10--------20--------30------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	98	0	0	100.0
B	B	36	0	0	100.0

Content subtype: combined_16065_2kc8.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1440		96.9 (chain: A, length: 98), 97.2 (chain: B, length: 36)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	4864 (1)	noe	96.9 (chain: A, length: 98), 91.7 (chain: B, length: 36)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	102 (1)	hbond	57.1 (chain: A, length: 98), 30.6 (chain: B, length: 36)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	154 (154)	.	75.5 (chain: A, length: 98), 61.1 (chain: B, length: 36)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 96.9%
  - Entity_assembly_ID: B, Chain length: 36, Sequence coverage: 97.2%
- Total number of assignments
  - ¹H chemical shifts: 817
  - ¹³C chemical shifts: 496
  - ¹⁵N chemical shifts: 127
- Completeness of assignments
  - Entity_assemble_ID: A
  - 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: A
  - Chain_ID: B

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	629	603	95.9
¹³C chemical shifts	470	340	72.3
¹⁵N chemical shifts	108	94	87.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	199	190	95.5
¹³C chemical shifts	196	95	48.5
¹⁵N chemical shifts	96	91	94.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	430	413	96.0
¹³C chemical shifts	274	245	89.4
¹⁵N chemical shifts	12	3	25.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	63	63	100.0
¹³C chemical shifts	63	63	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	43	38	88.4
¹³C chemical shifts	42	20	47.6
¹⁵N chemical shifts	1	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	224	214	95.5
¹³C chemical shifts	165	156	94.5
¹⁵N chemical shifts	39	33	84.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	71	66	93.0
¹³C chemical shifts	72	65	90.3
¹⁵N chemical shifts	34	31	91.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	153	148	96.7
¹³C chemical shifts	93	91	97.8
¹⁵N chemical shifts	5	2	40.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	25	100.0
¹³C chemical shifts	25	25	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	0	0.0
¹³C chemical shifts	2	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 96.9%
  - Entity_assembly_ID: B, Chain length: 36, Sequence coverage: 91.7%
- Total number of restraints: 4863
- Weight of restraints: 1.0 (4863)
- Potential type of restraints: square-well-parabolic (4863)
- Range of distance target values: 2.25, 3.9 (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
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 57.1%
    - Entity_assembly_ID: B, Chain length: 36, Sequence coverage: 30.6%
  - Total number of restraints: 102
  - Weight of restraints: 1.0 (102)
  - Potential type of restraints: square-well-parabolic (102)
  - Range of distance target values: 2.33, 3.29 (Å)
  - Histogram of 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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 98, Sequence coverage: 75.5%
  - Entity_assembly_ID: B, Chain length: 36, Sequence coverage: 61.1%
- Total number of restraints: 154
- Total number of restraints per polymer type: 154
- Weight of restraints: 1.0 (154)
- Potential type of restraints: square-well-parabolic (154)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords antitoxin, mRNA interferase, RelB, RelE, toxin, translation inhibitor, antitoxin RelB, protein/protein complex, toxin RelE

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Found 1 Document (1.08 seconds)

BMRB: 16065

Sample #1

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Related entities 1. RelE, : 1 : 1 : 7 : 5 entities Detail

Related entities 2. RelBc, : 1 : 3 : 4 entities Detail

Interaction partners 1. RelE, : 12 : 1 interactors Detail

Interaction partners 2. RelBc, : 1 : 1 interactors Detail

Experiments performed 24 experiments Detail

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