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BMRB: 34575

Solution structure of a non-covalent extended docking domain complex of the Pax NRPS: PaxA T1-CDD/PaxB NDD

Authors

Watzel, J., Sarawi, S., Duchardt-Ferner, E., Bode, H.B., Woehnert, J.

Assembly

Peptide synthetase PaxB,Peptide synthetase PaxA (E.C.5.1.1.11)

Entity

1. Peptide synthetase PaxB,Peptide synthetase PaxA (E.C.5.1.1.11) (polymer), 135 monomers, 15559.45 Da Detail

MNNNELTSLP LAERKRLLEL AKAAKLSRQH YDHSSVITQE YAAPQGEIEE QLADIWQTIL KIDRIGRYDN FFELGGHSLL VLQLQSRINE IFDVDISIQQ LFAHPSICQL EECIINAQLL QFDADSLQDI YKSME

Formula weight

15559.45 Da

Source organism

Xenorhabdus cabanillasii JM26

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 94.1 %, Completeness (bb): 96.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.1 % (1533 of 1629)	94.2 % (797 of 846)	93.8 % (586 of 625)	94.9 % (150 of 158)
Backbone	96.9 % (779 of 804)	96.7 % (262 of 271)	97.3 % (390 of 401)	96.2 % (127 of 132)
Sidechain	92.4 % (883 of 956)	93.0 % (535 of 575)	91.5 % (325 of 355)	88.5 % (23 of 26)
Aromatic	60.0 % (66 of 110)	60.0 % (33 of 55)	61.1 % (33 of 54)	0.0 % (0 of 1)
Methyl	97.6 % (166 of 170)	97.6 % (83 of 85)	97.6 % (83 of 85)

1. entity 1

MNNNELTSLP LAERKRLLEL AKAAKLSRQH YDHSSVITQE YAAPQGEIEE QLADIWQTIL KIDRIGRYDN FFELGGHSLL VLQLQSRINE IFDVDISIQQ LFAHPSICQL EECIINAQLL QFDADSLQDI YKSME

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-15N] PaxA T1-CDD, 360 uM PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	PaxA T1-CDD	[U-15N]	300 uM
2	PaxB NDD	natural abundance	360 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	100 mM
5	beta-mercaptoethanol	natural abundance	2 mM
6	D2O	[U-2H]	5 %
7	DSS	natural abundance	100 uM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-15N] PaxB NDD, 360 uM PaxA T1-CDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
8	PaxA T1-CDD	natural abundance	360 uM
9	PaxB NDD	[U-15N]	300 uM
10	sodium phosphate	natural abundance	50 mM
11	sodium chloride	natural abundance	100 mM
12	beta-mercaptoethanol	natural abundance	2 mM
13	D2O	[U-2H]	5 %
14	DSS	natural abundance	100 uM

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-13C; U-15N] PaxA T1-CDD, 360 uM PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-13C; U-15N] PaxB NDD, 360 uM PaxA T1-CDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

Sample #5

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-13C; U-15N] PaxA T1-CDD, 360 uM PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 100% D2O

#	Name	Isotope labeling	Concentration
29	PaxA T1-CDD	[U-13C; U-15N]	300 uM
30	PaxB NDD	natural abundance	360 uM
31	sodium phosphate	natural abundance	50 mM
32	sodium chloride	natural abundance	100 mM
33	beta-mercaptoethanol	natural abundance	2 mM
34	D2O	[U-2H]	5 %
35	DSS	natural abundance	100 uM

Sample #6

Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-13C; U-15N] PaxB NDD, 360 uM PaxA T1-CDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 100% D2O

#	Name	Isotope labeling	Concentration
36	PaxA T1-CDD	natural abundance	360 uM
37	PaxB NDD	[U-13C; U-15N]	300 uM
38	sodium phosphate	natural abundance	50 mM
39	sodium chloride	natural abundance	100 mM
40	beta-mercaptoethanol	natural abundance	2 mM
41	D2O	[U-2H]	5 %
42	DSS	natural abundance	100 uM

Sample #7

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-10% 13C; U-15N] PaxA T1-CDD, 360 uM PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
43	PaxA T1-CDD	[U-10% 13C; U-15N]	300 uM
44	PaxB NDD	natural abundance	360 uM
45	sodium phosphate	natural abundance	50 mM
46	sodium chloride	natural abundance	100 mM
47	beta-mercaptoethanol	natural abundance	2 mM
48	D2O	[U-2H]	5 %
49	DSS	natural abundance	100 uM

Sample #8

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 150 uM [U-10% 13C; U-15N] PaxB NDD, 180 uM [U-15N] PaxA T1-CDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
50	PaxA T1-CDD	[U-15N]	180 uM
51	PaxB NDD	[U-10% 13C; U-15N]	150 uM
52	sodium phosphate	natural abundance	50 mM
53	sodium chloride	natural abundance	100 mM
54	beta-mercaptoethanol	natural abundance	2 mM
55	D2O	[U-2H]	5 %
56	DSS	natural abundance	100 uM

Release date

2021-02-02

Citation

NMR resonance assignments for a docking domain pair with an attached thiolation domain from the PAX peptide-producing NRPS from Xenorhabdus cabanillasii
Watzel, J., Sarawi, S., Duchardt-Ferner, E., Bode, H.B., Woehnert, J.
Biomol. NMR Assign. (2021), 15, 229-234, PubMed 33675014 , DOI 10.1007/s12104-021-10010-1 , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 34576 released on 2021-02-02
    Title Solution structure of the Pax NRPS docking domain PaxB NDD
  BMRB: 50594 released on 2020-11-24
    Title NMR resonance assignments for a docking domain pair with an attached thiolation domain from the PAX peptide-producing NRPS from Xenorhabdus cabanillasii

Related entities 1. Peptide synthetase PaxB,Peptide synthetase PaxA (E.C.5.1.1.11), : 31 entities Detail

Experiments performed 31 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-13C; U-15N] PaxA T1-CDD, 360 uM PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

2 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE II - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-13C; U-15N] PaxA T1-CDD, 360 uM PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 100% D2O

#	Name	Isotope labeling	Concentration
29	PaxA T1-CDD	[U-13C; U-15N]	300 uM
30	PaxB NDD	natural abundance	360 uM
31	sodium phosphate	natural abundance	50 mM
32	sodium chloride	natural abundance	100 mM
33	beta-mercaptoethanol	natural abundance	2 mM
34	D2O	[U-2H]	5 %
35	DSS	natural abundance	100 uM

3 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE II - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-13C; U-15N] PaxB NDD, 360 uM PaxA T1-CDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 100% D2O

#	Name	Isotope labeling	Concentration
36	PaxA T1-CDD	natural abundance	360 uM
37	PaxB NDD	[U-13C; U-15N]	300 uM
38	sodium phosphate	natural abundance	50 mM
39	sodium chloride	natural abundance	100 mM
40	beta-mercaptoethanol	natural abundance	2 mM
41	D2O	[U-2H]	5 %
42	DSS	natural abundance	100 uM

4 3D 1H-15N NOESY

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-15N] PaxA T1-CDD, 360 uM PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	PaxA T1-CDD	[U-15N]	300 uM
2	PaxB NDD	natural abundance	360 uM
3	sodium phosphate	natural abundance	50 mM
4	sodium chloride	natural abundance	100 mM
5	beta-mercaptoethanol	natural abundance	2 mM
6	D2O	[U-2H]	5 %
7	DSS	natural abundance	100 uM

5 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-10% 13C; U-15N] PaxA T1-CDD, 360 uM PaxB NDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
43	PaxA T1-CDD	[U-10% 13C; U-15N]	300 uM
44	PaxB NDD	natural abundance	360 uM
45	sodium phosphate	natural abundance	50 mM
46	sodium chloride	natural abundance	100 mM
47	beta-mercaptoethanol	natural abundance	2 mM
48	D2O	[U-2H]	5 %
49	DSS	natural abundance	100 uM

6 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 150 uM [U-10% 13C; U-15N] PaxB NDD, 180 uM [U-15N] PaxA T1-CDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
50	PaxA T1-CDD	[U-15N]	180 uM
51	PaxB NDD	[U-10% 13C; U-15N]	150 uM
52	sodium phosphate	natural abundance	50 mM
53	sodium chloride	natural abundance	100 mM
54	beta-mercaptoethanol	natural abundance	2 mM
55	D2O	[U-2H]	5 %
56	DSS	natural abundance	100 uM

7 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-15N] PaxB NDD, 360 uM PaxA T1-CDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
8	PaxA T1-CDD	natural abundance	360 uM
9	PaxB NDD	[U-15N]	300 uM
10	sodium phosphate	natural abundance	50 mM
11	sodium chloride	natural abundance	100 mM
12	beta-mercaptoethanol	natural abundance	2 mM
13	D2O	[U-2H]	5 %
14	DSS	natural abundance	100 uM

8 3D 1H-13C-filtered NOESY aliphatic

Instrument

Bruker AVANCE NEO - 900 MHz

Sample

#	Name	Isotope labeling	Concentration
29	PaxA T1-CDD	[U-13C; U-15N]	300 uM
30	PaxB NDD	natural abundance	360 uM
31	sodium phosphate	natural abundance	50 mM
32	sodium chloride	natural abundance	100 mM
33	beta-mercaptoethanol	natural abundance	2 mM
34	D2O	[U-2H]	5 %
35	DSS	natural abundance	100 uM

9 3D 1H-13C-filtered NOESY aliphatic

Instrument

Bruker AVANCE NEO - 900 MHz

Sample

#	Name	Isotope labeling	Concentration
36	PaxA T1-CDD	natural abundance	360 uM
37	PaxB NDD	[U-13C; U-15N]	300 uM
38	sodium phosphate	natural abundance	50 mM
39	sodium chloride	natural abundance	100 mM
40	beta-mercaptoethanol	natural abundance	2 mM
41	D2O	[U-2H]	5 %
42	DSS	natural abundance	100 uM

10 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

11 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

12 3D HNCA

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

13 3D HNCO

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

14 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 300 uM [U-13C; U-15N] PaxB NDD, 360 uM PaxA T1-CDD, 50 mM sodium phosphate, 100 mM sodium chloride, 2 mM beta-mercaptoethanol, 5 % [U-2H] D2O, 100 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

15 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

16 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III HD - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

17 3D HCCH-COSY

Instrument

Bruker AVANCE II - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

18 3D CBCA(CO)NH

Instrument

Bruker AVANCE II - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

19 3D HBHA(CO)NH

Instrument

Bruker AVANCE II - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

20 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

21 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
15	PaxA T1-CDD	[U-13C; U-15N]	300 uM
16	PaxB NDD	natural abundance	360 uM
17	sodium phosphate	natural abundance	50 mM
18	sodium chloride	natural abundance	100 mM
19	beta-mercaptoethanol	natural abundance	2 mM
20	D2O	[U-2H]	5 %
21	DSS	natural abundance	100 uM

22 2D 1H-13C HSQC aromatic

Instrument

Bruker AVANCE III - 950 MHz

Sample

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

23 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE II - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

24 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

25 3D HCCH-COSY

Instrument

Bruker AVANCE II - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

26 3D HBHA(CO)NH

Instrument

Bruker AVANCE II - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

27 3D CBCA(CO)NH

Instrument

Bruker AVANCE II - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

28 3D HNCACB

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

29 3D HNCO

Instrument

Bruker AVANCE III - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

30 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE II - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

31 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 950 MHz

Sample

#	Name	Isotope labeling	Concentration
22	PaxA T1-CDD	natural abundance	360 uM
23	PaxB NDD	[U-13C; U-15N]	300 uM
24	sodium phosphate	natural abundance	50 mM
25	sodium chloride	natural abundance	100 mM
26	beta-mercaptoethanol	natural abundance	2 mM
27	D2O	[U-2H]	5 %
28	DSS	natural abundance	100 uM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34575_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

None

Content subtype: bmr34575_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1718		100.0 (chain: 1, length: 135)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 135, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 977
  - ¹³C chemical shifts: 591
  - ¹⁵N chemical shifts: 150
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	846	807	95.4
¹³C chemical shifts	625	591	94.6
¹⁵N chemical shifts	158	150	94.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	271	266	98.2
¹³C chemical shifts	270	262	97.0
¹⁵N chemical shifts	132	127	96.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	575	541	94.1
¹³C chemical shifts	355	329	92.7
¹⁵N chemical shifts	26	23	88.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	87	85	97.7
¹³C chemical shifts	87	85	97.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	55	33	60.0
¹³C chemical shifts	54	33	61.1
¹⁵N chemical shifts	1	0	0.0

Keywords PROTEIN, PROTEIN BINDING

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Found 1 Document (0.506 seconds)

BMRB: 34575

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Entries sharing articles BMRB: 2 entries Detail

Related entities 1. Peptide synthetase PaxB,Peptide synthetase PaxA (E.C.5.1.1.11), : 31 entities Detail

Experiments performed 31 experiments Detail

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