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BMRB: 50001

6SFT

Solution structure of protein ARR_CleD in complex with c-di-GMP

Authors

Habazettl, J., Grzesiek, S., Hee, C.

Assembly

ci-di-GMP in complex with ARR CleD

Entity

1. ci-di-GMP in complex with ARR CleD, entity 1 (polymer, Thiol state: not present), 36 monomers, 4164.603 Da Detail

SKPREWVEAV AYVGPDRRRF NSADYKGPRK RKADAS

2. ci-di-GMP in complex with ARR CleD, entity C2E (non-polymer), 690.411 × 2 Da

Total weight

5545.425 Da

Max. entity weight

4164.603 Da

Source organism

Caulobacter vibrioides NA1000

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, heteronucl_NOEs, heteronucl_T1_relaxation, heteronucl_T2_relaxation, order_parameters

Chem. Shift Complete

Sequence coverage: 97.2 %, Completeness: 86.5 %, Completeness (bb): 91.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.5 % (373 of 431)	91.2 % (208 of 228)	78.4 % (127 of 162)	92.7 % (38 of 41)
Backbone	91.9 % (193 of 210)	94.4 % (67 of 71)	89.6 % (95 of 106)	93.9 % (31 of 33)
Sidechain	83.5 % (213 of 255)	89.8 % (141 of 157)	72.2 % (65 of 90)	87.5 % (7 of 8)
Aromatic	52.6 % (20 of 38)	100.0 % (19 of 19)	0.0 % (0 of 18)	100.0 % (1 of 1)
Methyl	100.0 % (22 of 22)	100.0 % (11 of 11)	100.0 % (11 of 11)

1. entity 1

SKPREWVEAV AYVGPDRRRF NSADYKGPRK RKADAS

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP in Phages

#	Name	Isotope labeling	Concentration
13	ARR_CleD	[U-99% 13C; U-99% 15N]	0.6 mM
14	C2E	natural abundance	1.8 mM
15	sodium chloride	natural abundance	66.66 mM
16	sodium phosphate	natural abundance	13.33 mM
17	mgnesium chloride	natural abundance	1.33 mM
18	Pf1 phage	natural abundance	9 mg/mL

Heteronucl. T₁

30 T₁ values in 1 lists
Coherence Sz, Field strength (¹H) 600.1228 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04) Detail

Heteronucl. T₂

30 T₂ values in 1 lists
Coherence na, Field strength (¹H) 600.1228 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04) Detail

Heteronucl. NOE

30 NOE values in 1 lists
Value type na, Field strength (¹H) 600.1228 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04) Detail

Heteronucl. T₁/T₂

30 T₁/T₂ values in 1 lists
Field strength (¹H) 600.1228 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04) Detail

Order parameters

30 S² values in 1 lists
Field strength (¹H) 600.12282197 MHz, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04) Detail

Release date

2019-08-20

Citation

Intercepting second-messenger signaling by rationally designed peptides sequestering c-di-GMP
Hee, C.S., Habazettl, J., Schmutz, C., Schirmer, T., Jenal, U., Grzesiek, S.
Proc. Natl. Acad. Sci. U. S. A. (2020), 117, 17211-17220, PubMed 32611811 , DOI 10.1073/pnas.2001232117 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 27990 released on 2019-07-29
Title 1H, 13C and 15N assignments of apo ARR_CleD. ARR_CleD is an arginine rich peptide that binds the second messenger c-di-GMP

Related entities 1. ci-di-GMP in complex with ARR CleD, entity 1, : 1 : 2 entities Detail

Experiments performed 27 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Uniform NMR System - 900 MHz TCI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

2 2D 1H-15N HSQC NH2 only

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

3 2D 1H-13C HSQC

Instrument

Bruker Uniform NMR System - 900 MHz TCI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

4 2D 1H-1H TOCSY

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

5 2D 1H-1H NOESY

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

6 3D HNCO

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

7 3D HNCA

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

8 3D HN(CO)CA

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

9 3D 1H-15N NOESY

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

10 3D 1H-15N TOCSY

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

11 2D 1H-15N NH2 TOCSY

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

12 2D 1H-15N NH2 NOESY

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

13 3D CBCA(CO)NH

Instrument

Bruker Uniform NMR System - 800 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

14 3D CBCANH

Instrument

Bruker Uniform NMR System - 800 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

15 3D C(CO)NH

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

16 3D HBHA(CO)NH

Instrument

Bruker Uniform NMR System - 800 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

17 2D 1H-15N NOE without saturation

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

18 2D 1H-15N NOE with saturation

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

19 3D 1H-15N t1 interleaved

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

20 3D 1H-15N t2 interleaved

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

21 2D 1H-15N HSQC without 15 decoupling

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

22 2D 1H-15N HSQC without 15N decoupling

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP in Phages

#	Name	Isotope labeling	Concentration
13	ARR_CleD	[U-99% 13C; U-99% 15N]	0.6 mM
14	C2E	natural abundance	1.8 mM
15	sodium chloride	natural abundance	66.66 mM
16	sodium phosphate	natural abundance	13.33 mM
17	mgnesium chloride	natural abundance	1.33 mM
18	Pf1 phage	natural abundance	9 mg/mL

23 2D HN(CO)CA without decoupling

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

24 2D HN(CO)CA without decoupling

Instrument

Bruker Uniform NMR System - 600 MHz TXI probe head

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP in Phages

#	Name	Isotope labeling	Concentration
13	ARR_CleD	[U-99% 13C; U-99% 15N]	0.6 mM
14	C2E	natural abundance	1.8 mM
15	sodium chloride	natural abundance	66.66 mM
16	sodium phosphate	natural abundance	13.33 mM
17	mgnesium chloride	natural abundance	1.33 mM
18	Pf1 phage	natural abundance	9 mg/mL

25 2D 1H-1H NOESY

Instrument

Bruker Uniform NMR System - 900 MHz TCI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
1	ARR_CleD	[U-98% 15N]	1 mM
2	C2E	natural abundance	3 mM
3	sodium chloride	natural abundance	100 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium azide	natural abundance	0.02 v/v
6	magnsesium chloride	natural abundance	2 mM

26 3D HNCA

Instrument

Bruker Uniform NMR System - 800 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

27 3D HNCO

Instrument

Bruker Uniform NMR System - 800 MHz TXI probe head

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.04), Details 15N-13C ARR_CleD in complex with c-di-GMP

#	Name	Isotope labeling	Concentration
7	ARR_CleD	[U-98% 13C; U-98% 15N]	1 mM
8	C2E	natural abundance	3 mM
9	sodium chloride	natural abundance	100 mM
10	sodium phosphate	natural abundance	20 mM
11	sodium azide	natural abundance	0.02 v/v
12	magnesium chloride	natural abundance	2 mM

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts, Heteronucl NOE exptl data, Heteronucl T1 relaxation data, Heteronucl T2 relaxation data, Order parameter relaxation analysis	bmr50001_3.str
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

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
2	1	C2E	9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)	Assigned chemical shifts

Content subtype: bmr50001_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	432		97.2 (chain: 1, length: 36), 100.0 (chain: 2, length: 1)
1	Chemical shift references	chem_shift_reference_1	Warning	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 36, Sequence coverage: 97.2%
  - Entity_assembly_ID: 2, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 267
  - ¹³C chemical shifts: 125
  - ¹⁵N chemical shifts: 40
- Completeness of assignments
  - Entity_assemble_ID: 1
  - Entity_assemble_ID: 2
- 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: 1

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
17	ARG	HH21	6.376
17	ARG	NH2	72.039
18	ARG	HH12	6.506
18	ARG	HH21	7.702
18	ARG	HH22	8.037
18	ARG	NH1	69.769
18	ARG	NH2	74.457
31	ARG	HH21	7.488
31	ARG	HH22	7.394
31	ARG	NH2	72.759

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	228	205	89.9
¹³C chemical shifts	162	125	77.2
¹⁵N chemical shifts	41	36	87.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	71	66	93.0
¹³C chemical shifts	72	61	84.7
¹⁵N chemical shifts	33	30	90.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	157	139	88.5
¹³C chemical shifts	90	64	71.1
¹⁵N chemical shifts	8	6	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	11	11	100.0
¹³C chemical shifts	11	11	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	19	19	100.0
¹³C chemical shifts	18	0	0.0
¹⁵N chemical shifts	1	1	100.0

Comp_index_ID	Comp_ID
1	C2E

Keywords CleD, NMR, bacterial second messenger, biofilm

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Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

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Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.494 seconds)

BMRB: 50001

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Entries sharing articles BMRB: 1 entries Detail

Related entities 1. ci-di-GMP in complex with ARR CleD, entity 1, : 1 : 2 entities Detail

Experiments performed 27 experiments Detail

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