BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	93.4 % (1182 of 1266)	92.8 % (610 of 657)	95.1 % (466 of 490)	89.1 % (106 of 119)
Backbone	98.5 % (642 of 652)	98.2 % (218 of 222)	98.5 % (321 of 326)	99.0 % (103 of 104)
Sidechain	89.6 % (643 of 718)	90.1 % (392 of 435)	92.5 % (248 of 268)	20.0 % (3 of 15)
Aromatic	74.5 % (70 of 94)	89.4 % (42 of 47)	60.9 % (28 of 46)	0.0 % (0 of 1)
Methyl	96.7 % (118 of 122)	95.1 % (58 of 61)	98.4 % (60 of 61)

1. HMWP2 nonribosomal peptide synthetase

GTIDYQALKR RHTPEAENPA EADLPQGDIE KQVAALWQQL LSTGNVTRET DFFQQGGDSL LATRLTGQLH QAGYEAQLSD LFNHPRLADF AATLRKTDVP VEQPFVHSPE D

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.60, Details 920 uM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	protein		920 uM
2	DSS	natural abundance	400 uM
3	DTT	natural abundance	1 mM
4	EDTA	natural abundance	1 mM
5	sodium chloride	natural abundance	150 mM
6	sodium phosphate	natural abundance	20 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.60, Details 1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.60, Details 1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS, 100% D2O

#	Name	Isotope labeling	Concentration
17	protein		1.4 mM
18	DSS	natural abundance	400 uM
19	DTT	natural abundance	1 mM
20	EDTA	natural abundance	1 mM
21	sodium chloride	natural abundance	150 mM
22	sodium phosphate	natural abundance	20 mM
23	D2O	natural abundance	100 %

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: -0.08 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: -0.08 ppm, Outliers: 1 Detail

LACS Plot; HA

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: 0.01 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: -0.04 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5U3H, Strand ID: A Detail

Release date

2016-12-20

Citation

Molecular Cross-Talk between Nonribosomal Peptide Synthetase Carrier Proteins and Unstructured Linker Regions
Harden, B.J., Frueh, D.P.
Chembiochem. (2017), 18, 629-632, PubMed 28120469 , DOI 10.1002/cbic.201700030 , Abstract

Related entities 1. HMWP2 nonribosomal peptide synthetase, : 1 : 86 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.60, Details 920 uM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	protein		920 uM
2	DSS	natural abundance	400 uM
3	DTT	natural abundance	1 mM
4	EDTA	natural abundance	1 mM
5	sodium chloride	natural abundance	150 mM
6	sodium phosphate	natural abundance	20 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.60, Details 1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

3 3D HNCO

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

4 3D HN(CA)CO

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

5 3D HN(CO)CA

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

6 3D HN(COCA)CB

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

7 3D HN(CA)CB

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

8 3D HNCA

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

9 3D 1H-15N NOESY-HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	protein		920 uM
2	DSS	natural abundance	400 uM
3	DTT	natural abundance	1 mM
4	EDTA	natural abundance	1 mM
5	sodium chloride	natural abundance	150 mM
6	sodium phosphate	natural abundance	20 mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

10 3D 1H-13C HSQC-NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.60, Details 1.4 mM protein, 20 mM sodium phosphate, 150 mM sodium chloride, 1 mM EDTA, 1 mM DTT, 400 uM DSS, 100% D2O

#	Name	Isotope labeling	Concentration
17	protein		1.4 mM
18	DSS	natural abundance	400 uM
19	DTT	natural abundance	1 mM
20	EDTA	natural abundance	1 mM
21	sodium chloride	natural abundance	150 mM
22	sodium phosphate	natural abundance	20 mM
23	D2O	natural abundance	100 %

11 3D H(CCCO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

12 3D (H)C(CCO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

13 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
9	protein		1.4 mM
10	DSS	natural abundance	400 uM
11	DTT	natural abundance	1 mM
12	EDTA	natural abundance	1 mM
13	sodium chloride	natural abundance	150 mM
14	sodium phosphate	natural abundance	20 mM
15	H2O	natural abundance	95 %
16	D2O	natural abundance	5 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30205_5u3h.nef
Input source #2: Coordindates	5u3h.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--------90-------100
GTIDYQALKRRHTPEAENPAEADLPQGDIEKQVAALWQQLLSTGNVTRETDFFQQGGDSLLATRLTGQLHQAGYEAQLSDLFNHPRLADFAATLRKTDVP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GTIDYQALKRRHTPEAENPAEADLPQGDIEKQVAALWQQLLSTGNVTRETDFFQQGGDSLLATRLTGQLHQAGYEAQLSDLFNHPRLADFAATLRKTDVP

-------110-
VEQPFVHSPED
|||||||||||
VEQPFVHSPED

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	111	0	0	100.0

Content subtype: combined_30205_5u3h.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1186		100.0 (chain: A, length: 111)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	2404 (1)	noe	91.9 (chain: A, length: 111)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	146 (146)	.	76.6 (chain: A, length: 111)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 615
  - ¹³C chemical shifts: 466
  - ¹⁵N chemical shifts: 105
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	657	615	93.6
¹³C chemical shifts	490	466	95.1
¹⁵N chemical shifts	125	105	84.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	222	219	98.6
¹³C chemical shifts	222	219	98.6
¹⁵N chemical shifts	104	102	98.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	435	396	91.0
¹³C chemical shifts	268	247	92.2
¹⁵N chemical shifts	21	3	14.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	61	59	96.7
¹³C chemical shifts	61	58	95.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	42	89.4
¹³C chemical shifts	46	28	60.9
¹⁵N chemical shifts	1	0	0.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 91.9%
- Total number of restraints: 2401
- Weight of restraints: 1.0 (2401)
- Potential type of restraints: upper-bound-parabolic (2401)
- Range of distance target values: 2.23, 11.26 (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_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 111, Sequence coverage: 76.6%
- Total number of restraints: 146
- Total number of restraints per polymer type: 146
- Weight of restraints: 1.0 (146)
- Potential type of restraints: square-well-parabolic (146)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords LIGASE, NRPS, peptidyl carrier protein

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Found 1 Document (0.751 seconds)

BMRB: 30205

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. HMWP2 nonribosomal peptide synthetase, : 1 : 86 entities Detail

Experiments performed 13 experiments Detail

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NMR combined restraints 4 contents Detail