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BMRB: 18032

2LL8

Solution NMR structure of the specialized holo-acyl carrier protein RPA2022 from Rhodopseudomonas palustris refined with NH RDCs. Northeast Structural Genomics Consortium Target RpR324.

Authors

Ramelot, T.A., Ni, S., Rossi, P., Yang, Y., Wang, H., Ciccosanti, C., Maglaqui, M., Janjua, H., Nair, R., Roset, B., Acton, T.B., Xiao, R., Everett, J.K., Prestegard, J.H., Montelione, G.T., Kennedy, M.A.

Assembly

RPA2022

Entity

1. RPA2022 (polymer, Thiol state: all free), 101 monomers, 11293.58 Da Detail

MTSTFDRVAT IIAETCDIPR ETITPESHAI DDLGIDSLDF LDIAFAIDKA FGIKLPLEKW TQEVNDGKAT TEQYFVLKNL AARIDELVAA KGALEHHHHH H

2. PNS (non-polymer), 358.348 Da

Total weight

11651.928 Da

Max. entity weight

11293.58 Da

Entity Connection

covalent 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	covalent	sing	2:PNS1:P24	1:SER37:OG

Source organism

Rhodopseudomonas palustris

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.0 %, Completeness: 92.7 %, Completeness (bb): 93.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.7 % (1071 of 1155)	91.7 % (540 of 589)	93.7 % (434 of 463)	94.2 % (97 of 103)
Backbone	93.3 % (560 of 600)	91.6 % (186 of 203)	94.3 % (282 of 299)	93.9 % (92 of 98)
Sidechain	92.5 % (603 of 652)	91.7 % (354 of 386)	93.5 % (244 of 261)	100.0 % (5 of 5)
Aromatic	75.5 % (74 of 98)	75.5 % (37 of 49)	75.0 % (36 of 48)	100.0 % (1 of 1)
Methyl	100.0 % (134 of 134)	100.0 % (67 of 67)	100.0 % (67 of 67)

1. RPA2022

MTSTFDRVAT IIAETCDIPR ETITPESHAI DDLGIDSLDF LDIAFAIDKA FGIKLPLEKW TQEVNDGKAT TEQYFVLKNL AARIDELVAA KGALEHHHHH H

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	RPA2022	U-100% 15N and 5% 13C biosynthetically directed	1.0 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2LL8, Strand ID: A Detail

Release date

2011-11-30

Citation

Solution NMR structure of the specialized holo-acyl carrier protein RPA2022 from Rhodopseudomonas palustris refined with NH RDCs. Northeast Structural Genomics Consortium Target RpR324
Ramelot, T.A., Ni, S., Rossi, P.A., Yang, Y., Lee, H., Wang, H., Ciccosanti, C., Maglaqui, M., Janjua, H., Nair, R., Ross, B., Acton, T.B., Xiao, R., Everett, J.K., Prestegard, J.H., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. RPA2022, : 1 : 4 : 18 entities Detail

Experiments performed 22 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

3 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

4 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

5 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

6 2D 1H-13C HSQC-CT

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	RPA2022	U-100% 15N and 5% 13C biosynthetically directed	1.0 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

8 3D 1H-13C NOESY_aliph

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

9 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

10 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

11 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

12 3D 1H-13C NOESY_arom

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

13 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

14 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

15 3D C(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

16 3D HCCH-COSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

17 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

18 3D CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

19 4D CC-NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
17	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
18	MES	natural abundance	20 (±1.0) mM
19	sodium chloride	natural abundance	200 (±5.0) mM
20	calcium chloride	natural abundance	5 (±0.25) mM
21	sodium azide	natural abundance	0.02 (±0.001) %
22	DTT	natural abundance	10 (±0.5) mM
23	D2O	natural abundance	100 %

20 2D 1H-13C HSQC-aromatic

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
1	RPA2022	[U-100% 13C; U-100% 15N]	1.0 (±0.1) mM
2	MES	natural abundance	20 (±1.0) mM
3	sodium chloride	natural abundance	200 (±5.0) mM
4	calcium chloride	natural abundance	5 (±0.25) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	DTT	natural abundance	10 (±0.5) mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

21 2D 1H-15N hetNOE

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	RPA2022	U-100% 15N and 5% 13C biosynthetically directed	1.0 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

22 2D 1H-15N HSQC_His

Instrument

Bruker Avance III - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 (±1) K, pH 6.5 (±0.1)

#	Name	Isotope labeling	Concentration
9	RPA2022	U-100% 15N and 5% 13C biosynthetically directed	1.0 (±0.1) mM
10	MES	natural abundance	20 (±1.0) mM
11	sodium chloride	natural abundance	200 (±5.0) mM
12	calcium chloride	natural abundance	5 (±0.25) mM
13	DTT	natural abundance	10 (±0.5) mM
14	sodium azide	natural abundance	0.02 (±0.001) %
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18032_2ll8.nef
Input source #2: Coordindates	2ll8.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	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:37:SER:OG	2:1:PNS:P24	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	PNS	4'-PHOSPHOPANTETHEINE	Assigned chemical shifts

Sequence alignments

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

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

-
H
|
H

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	101	0	0	100.0

Content subtype: combined_18032_2ll8.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1121		95.0 (chain: A, length: 101), 100.0 (chain: B, length: 1)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2365 (1)	noe	95.0 (chain: A, length: 101)
2	Distance restraints	CNS/XPLOR_distance_constraints_4	OK	94 (1)	hbond	65.3 (chain: A, length: 101)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	144 (144)	.	87.1 (chain: A, length: 101)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_5	OK	57 (57)	.	56.4 (chain: A, length: 101)
2	RDC restraints	CNS/XPLOR_dipolar_coupling_6	OK	70 (70)	.	69.3 (chain: A, length: 101)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 95.0%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 572
  - ¹³C chemical shifts: 444
  - ¹⁵N chemical shifts: 105
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- 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: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
15	THR	HG1	5.36
20	ARG	HH11	6.8
20	ARG	HH12	6.8
20	ARG	HH21	6.8
20	ARG	HH22	6.8
20	ARG	NH1	72.0
20	ARG	NH2	72.0
28	HIS	ND1	247.1
28	HIS	NE2	165.1
62	GLN	CD	180.7
65	ASN	CG	176.0
73	GLN	CD	180.2
79	ASN	CG	175.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	589	552	93.7
¹³C chemical shifts	463	429	92.7
¹⁵N chemical shifts	106	99	93.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	203	190	93.6
¹³C chemical shifts	202	185	91.6
¹⁵N chemical shifts	98	91	92.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	386	362	93.8
¹³C chemical shifts	261	244	93.5
¹⁵N chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	68	68	100.0
¹³C chemical shifts	68	68	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	37	75.5
¹³C chemical shifts	48	36	75.0
¹⁵N chemical shifts	1	1	100.0

Comp_index_ID	Comp_ID
1	PNS

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 95.0%
- Total number of restraints: 2361
- Weight of restraints: 1.0 (2361)
- Potential type of restraints: square-well-parabolic (2361)
- 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
    None
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_4
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 65.3%
  - Total number of restraints: 94
  - Weight of restraints: 1.0 (94)
  - Potential type of restraints: square-well-parabolic (94)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 87.1%
- Total number of restraints: 144
- Total number of restraints per polymer type: 144
- Weight of restraints: 1.0 (144)
- Potential type of restraints: square-well-parabolic (144)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_5

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 56.4%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH
      | |||||||||| ||||  |||||  || |       ||  | |||  | | |  |  ||| ||||||||||| || | | || ||||      
......R.ATIIAETCDI.RETI..ESHAI..LG.D.......AF..D.AFG..L.L.K..Q..NDG.ATTEQYFVLKN.AA.I.E.VA.KGAL      
--------10--------20--------30--------40--------50--------60--------70--------80--------90----      

-
H

Total number of restraints: 57
Potential type of restraints: undefined (57)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Saveframe: CNS/XPLOR_dipolar_coupling_6

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 101, Sequence coverage: 69.3%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
MTSTFDRVATIIAETCDIPRETITPESHAIDDLGIDSLDFLDIAFAIDKAFGIKLPLEKWTQEVNDGKATTEQYFVLKNLAARIDELVAAKGALEHHHHH
      | |||||||||| ||||  ||||| |||||     | ||| |||||| | ||| || |||| |||||||||||||||||| |||||||      
......R.ATIIAETCDI.RETI..ESHAI.DLGID.....D.AFA.DKAFGI.L.LEK.TQ.VNDG.ATTEQYFVLKNLAARIDE.VAAKGAL      
--------10--------20--------30--------40--------50--------60--------70--------80--------90----      

-
H

Total number of restraints: 70
Potential type of restraints: undefined (70)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords acyl carrier protein, holo

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BMRB: 18032

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Related entities 1. RPA2022, : 1 : 4 : 18 entities Detail

Experiments performed 22 experiments Detail

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NMR combined restraints 7 contents Detail