BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	85.8 % (881 of 1027)	80.9 % (429 of 530)	89.5 % (359 of 401)	96.9 % (93 of 96)
Backbone	88.6 % (468 of 528)	80.6 % (145 of 180)	91.2 % (239 of 262)	97.7 % (84 of 86)
Sidechain	84.2 % (491 of 583)	81.1 % (284 of 350)	88.8 % (198 of 223)	90.0 % (9 of 10)
Aromatic	79.0 % (49 of 62)	93.5 % (29 of 31)	64.5 % (20 of 31)
Methyl	87.9 % (102 of 116)	82.8 % (48 of 58)	93.1 % (54 of 58)

1. entity 1

MLESKLINHI ATQFLDGEKD GLDSQTPLFE LNIVDSAAIF DLVDFLRQES KVSIGMQEIH PANFATVQSM VALVQRLKAH PEQGGAALE

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 1.5 mM [U-13C; U-15N] PigG, 50 mM KPi, 5 mM TCEP, .1 % sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	PigG	[U-13C; U-15N]	1.5 mM
2	KPi	natural abundance	50 mM
3	TCEP	natural abundance	5 mM
4	sodium azide	natural abundance	.1 %

Protein Blocks Logo

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

Release date

2016-12-07

Citation

Manipulating protein-protein interactions in NRPS type II PCPs
Jaremko, M.J., Lee, D.J., Burkart, M.D.
Biochemistry (2017), PubMed 28920687 , DOI 10.1021/acs.biochem.7b00884 , Abstract

Related entities 1. Putative peptidyl carrier protein, entity 1, : 1 : 3 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian vs800 - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 1.5 mM [U-13C; U-15N] PigG, 50 mM KPi, 5 mM TCEP, .1 % sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	PigG	[U-13C; U-15N]	1.5 mM
2	KPi	natural abundance	50 mM
3	TCEP	natural abundance	5 mM
4	sodium azide	natural abundance	.1 %

2 3D HNCACB

Instrument

Varian vs800 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PigG	[U-13C; U-15N]	1.5 mM
2	KPi	natural abundance	50 mM
3	TCEP	natural abundance	5 mM
4	sodium azide	natural abundance	.1 %

3 3D HNCO

Instrument

Varian vs800 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PigG	[U-13C; U-15N]	1.5 mM
2	KPi	natural abundance	50 mM
3	TCEP	natural abundance	5 mM
4	sodium azide	natural abundance	.1 %

4 3D CBCA(CO)NH

Instrument

Varian vs800 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PigG	[U-13C; U-15N]	1.5 mM
2	KPi	natural abundance	50 mM
3	TCEP	natural abundance	5 mM
4	sodium azide	natural abundance	.1 %

5 3D 1H-15N NOESY

Instrument

Varian vs800 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PigG	[U-13C; U-15N]	1.5 mM
2	KPi	natural abundance	50 mM
3	TCEP	natural abundance	5 mM
4	sodium azide	natural abundance	.1 %

6 3D 1H-13C NOESY aliphatic

Instrument

Varian vs800 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PigG	[U-13C; U-15N]	1.5 mM
2	KPi	natural abundance	50 mM
3	TCEP	natural abundance	5 mM
4	sodium azide	natural abundance	.1 %

7 3D 1H-13C NOESY aromatic

Instrument

Varian vs800 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PigG	[U-13C; U-15N]	1.5 mM
2	KPi	natural abundance	50 mM
3	TCEP	natural abundance	5 mM
4	sodium azide	natural abundance	.1 %

8 2D 1H-13C HSQC

Instrument

Varian vs800 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PigG	[U-13C; U-15N]	1.5 mM
2	KPi	natural abundance	50 mM
3	TCEP	natural abundance	5 mM
4	sodium azide	natural abundance	.1 %

9 3D HCCH-TOCSY

Instrument

Varian vs800 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	PigG	[U-13C; U-15N]	1.5 mM
2	KPi	natural abundance	50 mM
3	TCEP	natural abundance	5 mM
4	sodium azide	natural abundance	.1 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30066_5jdx.nef
Input source #2: Coordindates	5jdx.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)
1:36: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---------
MLESKLINHIATQFLDGEKDGLDSQTPLFELNIVDSAAIFDLVDFLRQESKVSIGMQEIHPANFATVQSMVALVQRLKAHPEQGGAALE
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MLESKLINHIATQFLDGEKDGLDSQTPLFELNIVDSAAIFDLVDFLRQESKVSIGMQEIHPANFATVQSMVALVQRLKAHPEQGGAALE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	89	0	0	100.0

Content subtype: combined_30066_5jdx.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_chemical_shifts_1	Warning	996		98.9 (chain: A, length: 89), 100.0 (chain: B, length: 1)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	1939 (1)	noe	98.9 (chain: A, length: 89)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 89, Sequence coverage: 98.9%
  - Entity_assembly_ID: B, Chain length: 1, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 519
  - ¹³C chemical shifts: 382
  - ¹⁵N chemical shifts: 95
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- 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	530	508	95.8
¹³C chemical shifts	401	374	93.3
¹⁵N chemical shifts	98	93	94.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	180	175	97.2
¹³C chemical shifts	178	169	94.9
¹⁵N chemical shifts	86	84	97.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	350	333	95.1
¹³C chemical shifts	223	205	91.9
¹⁵N chemical shifts	12	9	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	61	60	98.4
¹³C chemical shifts	61	59	96.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	29	93.5
¹³C chemical shifts	31	20	64.5

Comp_index_ID	Comp_ID
1	PNS

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 89, Sequence coverage: 98.9%
- Total number of restraints: 1939
- Weight of restraints: 1.0 (1939)
- Potential type of restraints: upper-bound-parabolic (1939)
- Range of distance target values: 2.26, 5.5 (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

Keywords peptidyl carrier protein, prodigiosin, pyrrole

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Found 1 Document (0.461 seconds)

BMRB: 30066

Sample

Related entities 1. Putative peptidyl carrier protein, entity 1, : 1 : 3 entities Detail

Experiments performed 9 experiments Detail

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NMR combined restraints 3 contents Detail