BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	92.0 % (904 of 983)	90.0 % (466 of 518)	96.3 % (360 of 374)	85.7 % (78 of 91)
Backbone	97.4 % (456 of 468)	96.8 % (152 of 157)	97.4 % (229 of 235)	98.7 % (75 of 76)
Sidechain	88.5 % (524 of 592)	87.0 % (314 of 361)	95.8 % (207 of 216)	20.0 % (3 of 15)
Aromatic	90.2 % (74 of 82)	90.2 % (37 of 41)	89.5 % (34 of 38)	100.0 % (3 of 3)
Methyl	100.0 % (92 of 92)	100.0 % (46 of 46)	100.0 % (46 of 46)

1. entity

DNRHAADYQQ LRERLIQELN LTPQQLHEES NLIQAGLDXI RLMRWLHWFR KNGYRLTLRE LYAAPTLAAW NQLMLSRSPE

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80

#	Name	Isotope labeling	Concentration
1	Holo-ArCP	[U-99% 15N]	0.3-0.5 mM
2	ACES	natural abundance	50 mM
3	TCEP	natural abundance	0.5 mM
4	sodium chloride	natural abundance	150 mM
5	magnesium chloride	natural abundance	1 mM
6	DSS	natural abundance	0.1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80

#	Name	Isotope labeling	Concentration
9	Holo-ArCP	[U-99% 13C; U-99% 15N]	0.3-0.5 mM
10	ACES	natural abundance	50 mM
11	TCEP	natural abundance	0.5 mM
12	sodium chloride	natural abundance	150 mM
13	magnesium chloride	natural abundance	1 mM
14	DSS	natural abundance	0.1 mM
15	D2O	natural abundance	100 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2N6Y, Strand ID: A Detail

Release date

2016-07-27

Citation

Solution Structure of a Nonribosomal Peptide Synthetase Carrier Protein Loaded with Its Substrate Reveals Transient, Well-Defined Contacts
Goodrich, A.C., Harden, B.J., Frueh, D.P.
J. Am. Chem. Soc. (2015), 137, 12100-12109, PubMed 26334259 , DOI 10.1021/jacs.5b07772 , Abstract

Related entities 1. holo ArCP from yersiniabactin synthetase, : 1 : 1 : 1 : 29 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80

#	Name	Isotope labeling	Concentration
1	Holo-ArCP	[U-99% 15N]	0.3-0.5 mM
2	ACES	natural abundance	50 mM
3	TCEP	natural abundance	0.5 mM
4	sodium chloride	natural abundance	150 mM
5	magnesium chloride	natural abundance	1 mM
6	DSS	natural abundance	0.1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

2 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80

#	Name	Isotope labeling	Concentration
9	Holo-ArCP	[U-99% 13C; U-99% 15N]	0.3-0.5 mM
10	ACES	natural abundance	50 mM
11	TCEP	natural abundance	0.5 mM
12	sodium chloride	natural abundance	150 mM
13	magnesium chloride	natural abundance	1 mM
14	DSS	natural abundance	0.1 mM
15	D2O	natural abundance	100 %

3 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80

#	Name	Isotope labeling	Concentration
9	Holo-ArCP	[U-99% 13C; U-99% 15N]	0.3-0.5 mM
10	ACES	natural abundance	50 mM
11	TCEP	natural abundance	0.5 mM
12	sodium chloride	natural abundance	150 mM
13	magnesium chloride	natural abundance	1 mM
14	DSS	natural abundance	0.1 mM
15	D2O	natural abundance	100 %

4 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80

#	Name	Isotope labeling	Concentration
9	Holo-ArCP	[U-99% 13C; U-99% 15N]	0.3-0.5 mM
10	ACES	natural abundance	50 mM
11	TCEP	natural abundance	0.5 mM
12	sodium chloride	natural abundance	150 mM
13	magnesium chloride	natural abundance	1 mM
14	DSS	natural abundance	0.1 mM
15	D2O	natural abundance	100 %

5 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80

#	Name	Isotope labeling	Concentration
9	Holo-ArCP	[U-99% 13C; U-99% 15N]	0.3-0.5 mM
10	ACES	natural abundance	50 mM
11	TCEP	natural abundance	0.5 mM
12	sodium chloride	natural abundance	150 mM
13	magnesium chloride	natural abundance	1 mM
14	DSS	natural abundance	0.1 mM
15	D2O	natural abundance	100 %

6 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80

#	Name	Isotope labeling	Concentration
9	Holo-ArCP	[U-99% 13C; U-99% 15N]	0.3-0.5 mM
10	ACES	natural abundance	50 mM
11	TCEP	natural abundance	0.5 mM
12	sodium chloride	natural abundance	150 mM
13	magnesium chloride	natural abundance	1 mM
14	DSS	natural abundance	0.1 mM
15	D2O	natural abundance	100 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80

#	Name	Isotope labeling	Concentration
1	Holo-ArCP	[U-99% 15N]	0.3-0.5 mM
2	ACES	natural abundance	50 mM
3	TCEP	natural abundance	0.5 mM
4	sodium chloride	natural abundance	150 mM
5	magnesium chloride	natural abundance	1 mM
6	DSS	natural abundance	0.1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

8 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.80

#	Name	Isotope labeling	Concentration
9	Holo-ArCP	[U-99% 13C; U-99% 15N]	0.3-0.5 mM
10	ACES	natural abundance	50 mM
11	TCEP	natural abundance	0.5 mM
12	sodium chloride	natural abundance	150 mM
13	magnesium chloride	natural abundance	1 mM
14	DSS	natural abundance	0.1 mM
15	D2O	natural abundance	100 %

9 3D 1H-13C NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K

#	Name	Isotope labeling	Concentration
9	Holo-ArCP	[U-99% 13C; U-99% 15N]	0.3-0.5 mM
10	ACES	natural abundance	50 mM
11	TCEP	natural abundance	0.5 mM
12	sodium chloride	natural abundance	150 mM
13	magnesium chloride	natural abundance	1 mM
14	DSS	natural abundance	0.1 mM
15	D2O	natural abundance	100 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25786_2n6y.nef
Input source #2: Coordindates	2n6y.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)
1:40:ASP:C	1:41:4HH:N	unknown	unknown	n/a
1:41:4HH:C	1:42:ILE:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	52	4HH	O-[(S)-hydroxy{[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl]oxy}phosphoryl]-L-serine	Assigned chemical shifts, Coordinates

Sequence alignments

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

-------20--------30--------40--------50--------60--------70--------80--------90---
GTDNRHAADYQQLRERLIQELNLTPQQLHEESNLIQAGLDXIRLMRWLHWFRKNGYRLTLRELYAAPTLAAWNQLMLSRSPE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GTDNRHAADYQQLRERLIQELNLTPQQLHEESNLIQAGLDXIRLMRWLHWFRKNGYRLTLRELYAAPTLAAWNQLMLSRSPE
--------10--------20--------30--------40--------50--------60--------70--------80--

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	82	0	0	100.0

Content subtype: combined_25786_2n6y.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	933		97.6 (chain: A, length: 82)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	2476 (1)	noe	95.1 (chain: A, length: 82)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	128 (128)	.	90.2 (chain: A, length: 82)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 97.6%
- Total number of assignments
  - ¹H chemical shifts: 485
  - ¹³C chemical shifts: 369
  - ¹⁵N chemical shifts: 79
- Completeness of assignments
  - Entity_assemble_ID: A
- 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
52	4HH

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	525	469	89.3
¹³C chemical shifts	380	358	94.2
¹⁵N chemical shifts	102	78	76.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	162	154	95.1
¹³C chemical shifts	162	153	94.4
¹⁵N chemical shifts	78	75	96.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	363	315	86.8
¹³C chemical shifts	218	205	94.0
¹⁵N chemical shifts	24	3	12.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	48	98.0
¹³C chemical shifts	49	48	98.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	41	36	87.8
¹³C chemical shifts	38	33	86.8
¹⁵N chemical shifts	3	3	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 95.1%
- Total number of restraints: 2476
- Weight of restraints: 1.0 (2476)
- Potential type of restraints: upper-bound-parabolic (2476)
- Range of distance target values: 2.02, 5.69 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 82, Sequence coverage: 90.2%
- Total number of restraints: 128
- Total number of restraints per polymer type: 128
- Weight of restraints: 1.0 (128)
- Potential type of restraints: square-well-parabolic (128)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Carrier Protein, Holo, Nonribosomal Peptide Synthetase, Yersiniabactin

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Found 1 Document (0.74 seconds)

BMRB: 25786

Sample #1

Sample #2

Related entities 1. holo ArCP from yersiniabactin synthetase, : 1 : 1 : 1 : 29 entities Detail

Experiments performed 9 experiments Detail

Instrument

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NMR combined restraints 4 contents Detail