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

Entries sharing articles BMRB: 1 entries Detail

BMRB: 25787 released on 2016-07-27
Title Solution structure of the salicylate-loaded ArCP from yersiniabactin synthetase

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

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.697 seconds)

BMRB: 25786

Sample #1

Sample #2

Entries sharing articles BMRB: 1 entries Detail

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

Experiments performed 9 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 4 contents Detail