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BMRB: 30159

5T1O

Solution-state NMR and SAXS structural ensemble of NPr (1-85) in complex with EIN-Ntr (170-424)

Authors

Strickland, M., Stanley, A.M., Wang, G., Schwieters, C.D., Buchanan, S., Peterkofsky, A., Tjandra, N.

Assembly

Phosphocarrier protein NPr (E.C.2.7.11.-), Phosphoenolpyruvate-protein phosphotransferase PtsP (E.C.2.7.3.9)

Entity

1. Phosphocarrier protein NPr (E.C.2.7.11.-), Phosphoenolpyruvate-protein phosphotransferase PtsP (E.C.2.7.3.9), entity 1 (polymer, Thiol state: not present), 85 monomers, 9246.503 Da Detail

MTVKQTVEIT NKLGMHARPA MKLFELMQGF DAEVLLRNDE GTEAEANSVI ALLMLDSAKG RQIEVEATGP QEEEALAAVI ALFNS

2. Phosphocarrier protein NPr (E.C.2.7.11.-), Phosphoenolpyruvate-protein phosphotransferase PtsP (E.C.2.7.3.9), entity 2 (polymer, Thiol state: not present), 256 monomers, 28348.76 Da Detail

GRIRALPAAP GVAIAEGWQD ATLPLMEQVY QASTLDPALE RERLTGALEE AANEFRRYSK RFAAGAQKET AAIFDLYSHL LSDTRLRREL FAEVDKGSVA EWAVKTVIEK FAEQFAALSD NYLKERAGDL RALGQRLLFH LDDANQGPNA WPERFILVAD ELSATTLAEL PQDRLVGVVV RDGAANSQAA IMVRALGIPT VMGADIQPSV LHRRTLIVDG YRGELLVDPE PVLLQEYQRL ISEEIELSRL AEDDVN

Total weight

37595.26 Da

Max. entity weight

28348.76 Da

Source organism

Escherichia coli O157:H7 , Escherichia coli K-12

Exptl. method

solution NMR

Refine. method

SIMULATED ANNEALING

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 34.3 %, Completeness: 15.9 %, Completeness (bb): 23.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	15.9 % (618 of 3879)	12.4 % (248 of 2004)	17.9 % (272 of 1518)	27.5 % (98 of 357)
Backbone	23.8 % (481 of 2020)	21.0 % (145 of 689)	23.8 % (239 of 1003)	29.6 % (97 of 328)
Sidechain	10.5 % (228 of 2180)	7.8 % (103 of 1315)	14.8 % (124 of 836)	3.4 % (1 of 29)
Aromatic	0.0 % (0 of 210)	0.0 % (0 of 105)	0.0 % (0 of 102)	0.0 % (0 of 3)
Methyl	14.6 % (67 of 458)	13.1 % (30 of 229)	16.2 % (37 of 229)

1. entity 1

MTVKQTVEIT NKLGMHARPA MKLFELMQGF DAEVLLRNDE GTEAEANSVI ALLMLDSAKG RQIEVEATGP QEEEALAAVI ALFNS

2. entity 2

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-13C; U-15N; U-2H] EIN-Ntr, 240 uM [U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	0.5 mM
2	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
3	NPr	[U-2H]	240 uM
4	TRIS	natural abundance	10 mM
5	sodium chloride	natural abundance	100 mM

Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 240 uM [U-2H] EIN-Ntr, 200 uM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
6	EDTA	natural abundance	0.5 mM
7	EIN-Ntr	[U-2H]	240 uM
8	NPr	[U-13C; U-15N; U-2H]	200 uM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

Sample #3

#	Name	Isotope labeling	Concentration
11	EDTA	natural abundance	0.5 mM
12	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
13	NPr	[U-2H]	240 uM
14	Pf1 phage	natural abundance	10 mg/mL
15	TRIS	natural abundance	10 mM
16	sodium chloride	natural abundance	100 mM

Sample #4

#	Name	Isotope labeling	Concentration
17	EDTA	natural abundance	0.5 mM
18	EIN-Ntr	[U-2H]	240 uM
19	NPr	[U-13C; U-15N; U-2H]	200 uM
20	Pf1 phage	natural abundance	10 mg/mL
21	TRIS	natural abundance	10 mM
22	sodium chloride	natural abundance	100 mM

Sample #5

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-13C; U-15N; U-2H] EIN-Ntr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
23	EDTA	natural abundance	0.5 mM
24	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
25	TRIS	natural abundance	10 mM
26	sodium chloride	natural abundance	100 mM

Sample #6

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM na EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
27	EDTA	na	0.5 mM
28	NPr	[U-13C; U-15N; U-2H]	200 uM
29	TRIS	natural abundance	10 mM
30	sodium chloride	natural abundance	100 mM

Sample #7

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 100 uM [U-13C; U-15N; U-2H] EIN-Ntr, 100 uM [U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
31	EDTA	natural abundance	0.5 mM
32	EIN-Ntr	[U-13C; U-15N; U-2H]	100 uM
33	NPr	[U-2H]	100 uM
34	TRIS	natural abundance	10 mM
35	sodium chloride	natural abundance	100 mM

Sample #8

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-15N; U-2H] EIN-Ntr, 240 uM [U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
36	EDTA	natural abundance	0.5 mM
37	EIN-Ntr	[U-15N; U-2H]	200 uM
38	NPr	[U-2H]	240 uM
39	TRIS	natural abundance	10 mM
40	sodium chloride	natural abundance	100 mM

Sample #9

#	Name	Isotope labeling	Concentration
41	EDTA	natural abundance	0.5 mM
42	EIN-Ntr	[U-15N; U-2H]	200 uM
43	NPr	[U-2H]	240 uM
44	TRIS	natural abundance	10 mM
45	sodium chloride	natural abundance	100 mM

Sample #10

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 240 uM [U-2H] EIN-Ntr, 200 uM [U-2H; U-15N] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
46	EDTA	natural abundance	0.5 mM
47	EIN-Ntr	[U-2H]	240 uM
48	NPr	[U-2H; U-15N]	200 uM
49	TRIS	natural abundance	10 mM
50	sodium chloride	natural abundance	100 mM

Sample #11

#	Name	Isotope labeling	Concentration
51	EDTA	natural abundance	0.5 mM
52	EIN-Ntr	[U-2H]	240 uM
53	NPr	[U-2H; U-15N]	200 uM
54	TRIS	natural abundance	10 mM
55	sodium chloride	natural abundance	100 mM

Chem. Shift Complete2

Sequence coverage: 76.0 %, Completeness: 26.6 %, Completeness (bb): 43.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	26.6 % (2061 of 7758)	16.3 % (652 of 4008)	35.2 % (1069 of 3036)	47.6 % (340 of 714)
Backbone	43.3 % (1750 of 4040)	30.8 % (425 of 1378)	49.3 % (988 of 2006)	51.4 % (337 of 656)
Sidechain	14.7 % (640 of 4360)	8.7 % (229 of 2630)	24.4 % (408 of 1672)	5.2 % (3 of 58)
Aromatic	1.0 % (4 of 420)	1.0 % (2 of 210)	0.5 % (1 of 204)	16.7 % (1 of 6)
Methyl	15.8 % (145 of 916)	11.4 % (52 of 458)	20.3 % (93 of 458)

1. entity 1

MTVKQTVEIT NKLGMHARPA MKLFELMQGF DAEVLLRNDE GTEAEANSVI ALLMLDSAKG RQIEVEATGP QEEEALAAVI ALFNS

2. entity 2

Show sample condition

Sample #1

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	0.5 mM
2	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
3	NPr	[U-2H]	240 uM
4	TRIS	natural abundance	10 mM
5	sodium chloride	natural abundance	100 mM

Sample #2

#	Name	Isotope labeling	Concentration
6	EDTA	natural abundance	0.5 mM
7	EIN-Ntr	[U-2H]	240 uM
8	NPr	[U-13C; U-15N; U-2H]	200 uM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

Sample #3

#	Name	Isotope labeling	Concentration
11	EDTA	natural abundance	0.5 mM
12	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
13	NPr	[U-2H]	240 uM
14	Pf1 phage	natural abundance	10 mg/mL
15	TRIS	natural abundance	10 mM
16	sodium chloride	natural abundance	100 mM

Sample #4

#	Name	Isotope labeling	Concentration
17	EDTA	natural abundance	0.5 mM
18	EIN-Ntr	[U-2H]	240 uM
19	NPr	[U-13C; U-15N; U-2H]	200 uM
20	Pf1 phage	natural abundance	10 mg/mL
21	TRIS	natural abundance	10 mM
22	sodium chloride	natural abundance	100 mM

Sample #5

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-13C; U-15N; U-2H] EIN-Ntr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
23	EDTA	natural abundance	0.5 mM
24	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
25	TRIS	natural abundance	10 mM
26	sodium chloride	natural abundance	100 mM

Sample #6

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM na EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
27	EDTA	na	0.5 mM
28	NPr	[U-13C; U-15N; U-2H]	200 uM
29	TRIS	natural abundance	10 mM
30	sodium chloride	natural abundance	100 mM

Sample #7

#	Name	Isotope labeling	Concentration
31	EDTA	natural abundance	0.5 mM
32	EIN-Ntr	[U-13C; U-15N; U-2H]	100 uM
33	NPr	[U-2H]	100 uM
34	TRIS	natural abundance	10 mM
35	sodium chloride	natural abundance	100 mM

Sample #8

#	Name	Isotope labeling	Concentration
36	EDTA	natural abundance	0.5 mM
37	EIN-Ntr	[U-15N; U-2H]	200 uM
38	NPr	[U-2H]	240 uM
39	TRIS	natural abundance	10 mM
40	sodium chloride	natural abundance	100 mM

Sample #9

#	Name	Isotope labeling	Concentration
41	EDTA	natural abundance	0.5 mM
42	EIN-Ntr	[U-15N; U-2H]	200 uM
43	NPr	[U-2H]	240 uM
44	TRIS	natural abundance	10 mM
45	sodium chloride	natural abundance	100 mM

Sample #10

#	Name	Isotope labeling	Concentration
46	EDTA	natural abundance	0.5 mM
47	EIN-Ntr	[U-2H]	240 uM
48	NPr	[U-2H; U-15N]	200 uM
49	TRIS	natural abundance	10 mM
50	sodium chloride	natural abundance	100 mM

Sample #11

#	Name	Isotope labeling	Concentration
51	EDTA	natural abundance	0.5 mM
52	EIN-Ntr	[U-2H]	240 uM
53	NPr	[U-2H; U-15N]	200 uM
54	TRIS	natural abundance	10 mM
55	sodium chloride	natural abundance	100 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.66 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.66 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: 0.19 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5T1O, Strand ID: A, B Detail

Release date

2016-11-13

Citation

Structure of the NPr:EIN^Ntr Complex: Mechanism for Specificity in Paralogous Phosphotransferase Systems
Strickland, M., Stanley, A.M., Wang, G., Botos, I., Schwieters, C.D., Buchanan, S.K., Peterkofsky, A., Tjandra, N.
Structure (2016), 24, 2127-2137, PubMed 27839951 , DOI 10.1016/j.str.2016.10.007 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 30158 released on 2016-11-13
Title Solution-state NMR structural ensemble of NPr (1-85) refined with RDCs and PCS

Related entities 1. Phosphocarrier protein NPr (E.C.2.7.11.-), Phosphoenolpyruvate-protein phosphotransferase PtsP (E.C.2.7.3.9), entity 1, : 2 : 61 entities Detail

Related entities 2. Phosphocarrier protein NPr (E.C.2.7.11.-), Phosphoenolpyruvate-protein phosphotransferase PtsP (E.C.2.7.3.9), entity 2, : 1 : 2 entities Detail

Experiments performed 20 experiments Detail

1 3D HN(CO)CACB TROSY

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-13C; U-15N; U-2H] EIN-Ntr, 240 uM [U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	0.5 mM
2	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
3	NPr	[U-2H]	240 uM
4	TRIS	natural abundance	10 mM
5	sodium chloride	natural abundance	100 mM

2 3D HN(CA)CO TROSY

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	0.5 mM
2	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
3	NPr	[U-2H]	240 uM
4	TRIS	natural abundance	10 mM
5	sodium chloride	natural abundance	100 mM

3 3D HNCACB TROSY

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	0.5 mM
2	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
3	NPr	[U-2H]	240 uM
4	TRIS	natural abundance	10 mM
5	sodium chloride	natural abundance	100 mM

4 3D 1H-15N NOESY TROSY

Instrument

Bruker Avance - 800 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	0.5 mM
2	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
3	NPr	[U-2H]	240 uM
4	TRIS	natural abundance	10 mM
5	sodium chloride	natural abundance	100 mM

5 3D HNCO TROSY

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	0.5 mM
2	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
3	NPr	[U-2H]	240 uM
4	TRIS	natural abundance	10 mM
5	sodium chloride	natural abundance	100 mM

6 3D HNCA TROSY

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	0.5 mM
2	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
3	NPr	[U-2H]	240 uM
4	TRIS	natural abundance	10 mM
5	sodium chloride	natural abundance	100 mM

7 3D HNCA TROSY

Instrument

Bruker Avance - 800 MHz Cryoprobe

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-13C; U-15N; U-2H] EIN-Ntr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
23	EDTA	natural abundance	0.5 mM
24	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
25	TRIS	natural abundance	10 mM
26	sodium chloride	natural abundance	100 mM

8 3D 1H-15N NOESY TROSY

Instrument

Bruker Avance - 800 MHz Cryoprobe

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 240 uM [U-2H] EIN-Ntr, 200 uM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
6	EDTA	natural abundance	0.5 mM
7	EIN-Ntr	[U-2H]	240 uM
8	NPr	[U-13C; U-15N; U-2H]	200 uM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

9 3D HN(CO)CACB TROSY

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
6	EDTA	natural abundance	0.5 mM
7	EIN-Ntr	[U-2H]	240 uM
8	NPr	[U-13C; U-15N; U-2H]	200 uM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

10 3D HNCACB TROSY

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
6	EDTA	natural abundance	0.5 mM
7	EIN-Ntr	[U-2H]	240 uM
8	NPr	[U-13C; U-15N; U-2H]	200 uM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

11 3D HNCA TROSY

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
6	EDTA	natural abundance	0.5 mM
7	EIN-Ntr	[U-2H]	240 uM
8	NPr	[U-13C; U-15N; U-2H]	200 uM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

12 3D HNCACB

Instrument

Bruker Avance - 600 MHz Cryoprobe

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM na EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
27	EDTA	na	0.5 mM
28	NPr	[U-13C; U-15N; U-2H]	200 uM
29	TRIS	natural abundance	10 mM
30	sodium chloride	natural abundance	100 mM

13 ARTSY

Instrument

Bruker Avance - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	EDTA	natural abundance	0.5 mM
2	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
3	NPr	[U-2H]	240 uM
4	TRIS	natural abundance	10 mM
5	sodium chloride	natural abundance	100 mM

14 ARTSY

Instrument

Bruker Avance - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
6	EDTA	natural abundance	0.5 mM
7	EIN-Ntr	[U-2H]	240 uM
8	NPr	[U-13C; U-15N; U-2H]	200 uM
9	TRIS	natural abundance	10 mM
10	sodium chloride	natural abundance	100 mM

15 ARTSY

Instrument

Bruker Avance - 900 MHz Cryoprobe

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-13C; U-15N; U-2H] EIN-Ntr, 240 uM [U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 10 mg/mL Pf1 phage, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
11	EDTA	natural abundance	0.5 mM
12	EIN-Ntr	[U-13C; U-15N; U-2H]	200 uM
13	NPr	[U-2H]	240 uM
14	Pf1 phage	natural abundance	10 mg/mL
15	TRIS	natural abundance	10 mM
16	sodium chloride	natural abundance	100 mM

16 ARTSY

Instrument

Bruker Avance - 900 MHz Cryoprobe

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 240 uM [U-2H] EIN-Ntr, 200 uM [U-13C; U-15N; U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 10 mg/mL Pf1 phage, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
17	EDTA	natural abundance	0.5 mM
18	EIN-Ntr	[U-2H]	240 uM
19	NPr	[U-13C; U-15N; U-2H]	200 uM
20	Pf1 phage	natural abundance	10 mg/mL
21	TRIS	natural abundance	10 mM
22	sodium chloride	natural abundance	100 mM

17 2D 1H-15N HSQC TROSY

Instrument

Bruker Avance - 800 MHz Cryoprobe

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-15N; U-2H] EIN-Ntr, 240 uM [U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
36	EDTA	natural abundance	0.5 mM
37	EIN-Ntr	[U-15N; U-2H]	200 uM
38	NPr	[U-2H]	240 uM
39	TRIS	natural abundance	10 mM
40	sodium chloride	natural abundance	100 mM

18 2D 1H-15N HSQC TROSY

Instrument

Bruker Avance - 800 MHz Cryoprobe

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 200 uM [U-15N; U-2H] EIN-Ntr, 240 uM [U-2H] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
41	EDTA	natural abundance	0.5 mM
42	EIN-Ntr	[U-15N; U-2H]	200 uM
43	NPr	[U-2H]	240 uM
44	TRIS	natural abundance	10 mM
45	sodium chloride	natural abundance	100 mM

19 2D 1H-15N HSQC TROSY

Instrument

Bruker Avance - 800 MHz Cryoprobe

Sample

State anisotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 240 uM [U-2H] EIN-Ntr, 200 uM [U-2H; U-15N] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
46	EDTA	natural abundance	0.5 mM
47	EIN-Ntr	[U-2H]	240 uM
48	NPr	[U-2H; U-15N]	200 uM
49	TRIS	natural abundance	10 mM
50	sodium chloride	natural abundance	100 mM

20 2D 1H-15N HSQC TROSY

Instrument

Bruker Avance - 800 MHz Cryoprobe

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 300 K, pH 7.5, Details 240 uM [U-2H] EIN-Ntr, 200 uM [U-2H; U-15N] NPr, 10 mM TRIS, 100 mM sodium chloride, 0.5 mM EDTA, 93% H2O/7% D2O

#	Name	Isotope labeling	Concentration
51	EDTA	natural abundance	0.5 mM
52	EIN-Ntr	[U-2H]	240 uM
53	NPr	[U-2H; U-15N]	200 uM
54	TRIS	natural abundance	10 mM
55	sodium chloride	natural abundance	100 mM

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_30159_5t1o.nef
Input source #2: Coordindates	5t1o.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-----
MTVKQTVEITNKLGMHARPAMKLFELMQGFDAEVLLRNDEGTEAEANSVIALLMLDSAKGRQIEVEATGPQEEEALAAVIALFNS
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MTVKQTVEITNKLGMHARPAMKLFELMQGFDAEVLLRNDEGTEAEANSVIALLMLDSAKGRQIEVEATGPQEEEALAAVIALFNS

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

-170-----180-------190-------200-------210-------220-------230-------240-------250-------260-------2
GRIRALPAAPGVAIAEGWQDATLPLMEQVYQASTLDPALERERLTGALEEAANEFRRYSKRFAAGAQKETAAIFDLYSHLLSDTRLRRELFAEVDKGSVA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GRIRALPAAPGVAIAEGWQDATLPLMEQVYQASTLDPALERERLTGALEEAANEFRRYSKRFAAGAQKETAAIFDLYSHLLSDTRLRRELFAEVDKGSVA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

70-------280-------290-------300-------310-------320-------330-------340-------350-------360-------3
EWAVKTVIEKFAEQFAALSDNYLKERAGDLRALGQRLLFHLDDANQGPNAWPERFILVADELSATTLAELPQDRLVGVVVRDGAANSQAAIMVRALGIPT
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
EWAVKTVIEKFAEQFAALSDNYLKERAGDLRALGQRLLFHLDDANQGPNAWPERFILVADELSATTLAELPQDRLVGVVVRDGAANSQAAIMVRALGIPT
-------110-------120-------130-------140-------150-------160-------170-------180-------190-------200

70-------380-------390-------400-------410-------420----
VMGADIQPSVLHRRTLIVDGYRGELLVDPEPVLLQEYQRLISEEIELSRLAEDDVN
||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMGADIQPSVLHRRTLIVDGYRGELLVDPEPVLLQEYQRLISEEIELSRLAEDDVN
-------210-------220-------230-------240-------250------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	85	0	0	100.0
B	B	256	0	0	100.0

Content subtype: combined_30159_5t1o.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	197		68.2 (chain: A, length: 85)
2	Assigned chemical shifts	assigned_chemical_shifts_2	Warning	1194		98.0 (chain: B, length: 256)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	609 (1)	noe	84.4 (chain: B, length: 256)
2	Distance restraints	CNS/XPLOR_distance_constraints_5	OK	350 (1)	hbond	71.5 (chain: B, length: 256)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_7	OK	451 (451)	.	94.9 (chain: B, length: 256)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_3	OK	146 (146)	.	30.6 (chain: A, length: 85), 46.9 (chain: B, length: 256)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 68.2%
- Total number of assignments
  - ¹³C chemical shifts: 93
  - ¹H chemical shifts: 52
  - ¹⁵N chemical shifts: 52
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A
Saveframe: assigned_chemical_shifts_2
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 256, Sequence coverage: 98.0%
- Total number of assignments
  - ¹³C chemical shifts: 728
  - ¹H chemical shifts: 233
  - ¹⁵N chemical shifts: 233
- Completeness of assignments
  - Entity_assemble_ID: B
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: B

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 256, Sequence coverage: 84.4%
- Total number of restraints: 609
- Weight of restraints: 1.0 (609)
- Potential type of restraints: square-well-parabolic (609)
- Range of distance target values: 2.15, 5.8 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
    None
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_5
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: B, Chain length: 256, Sequence coverage: 71.5%
  - Total number of restraints: 350
  - Weight of restraints: 1.0 (350)
  - Potential type of restraints: square-well-parabolic (350)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
      None
    - Chain_ID: B
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_7
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 256, Sequence coverage: 94.9%
- Total number of restraints: 451
- Total number of restraints per polymer type: 451
- Weight of restraints: 1.0 (451)
- Potential type of restraints: square-well-parabolic (451)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: B

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 85, Sequence coverage: 30.6%
  - Entity_assembly_ID: B, Chain length: 256, Sequence coverage: 46.9%
- Total number of restraints: 146
- Potential type of restraints: undefined (146)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue

Keywords PTSNtr, TRANSFERASE, bacterial, complex, phosphotransfer

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	373	93	24.9
¹H chemical shifts	494	52	10.5
¹⁵N chemical shifts	94	52	55.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	170	51	30.0
¹H chemical shifts	173	52	30.1
¹⁵N chemical shifts	83	52	62.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	203	42	20.7
¹H chemical shifts	321	0	0.0
¹⁵N chemical shifts	11	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	1145	728	63.6
¹H chemical shifts	1510	233	15.4
¹⁵N chemical shifts	288	233	80.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	512	499	97.5
¹H chemical shifts	516	232	45.0
¹⁵N chemical shifts	245	232	94.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	633	229	36.2
¹H chemical shifts	994	1	0.1
¹⁵N chemical shifts	43	1	2.3

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Found 1 Document (1.506 seconds)

BMRB: 30159

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Phosphocarrier protein NPr (E.C.2.7.11.-), Phosphoenolpyruvate-protein phosphotransferase PtsP (E.C.2.7.3.9), entity 1, : 2 : 61 entities Detail

Related entities 2. Phosphocarrier protein NPr (E.C.2.7.11.-), Phosphoenolpyruvate-protein phosphotransferase PtsP (E.C.2.7.3.9), entity 2, : 1 : 2 entities Detail

Experiments performed 20 experiments Detail

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