BMRBj - BMREntryMaster

Found 1 Document (1.054 seconds)

BMRB: 34451

6TG5

Solution structure of MacpD, a acyl carrier protein, from Pseudomonas fluorescens involved in Mupirocin biosynthesis.

Authors

Williams, C., Crump, M.P.

Assembly

MacpD

Entity

1. MacpD (polymer, Thiol state: not present), 138 monomers, 14922.59 Da Detail

MHHHHHHGKP IPNPLLGLDS TENLYFQGID PFTLNHQVMD QVFDQVEHQI AQVLGAKGGP LVAVEIDSRF SDLGLSSLDL ATLISNLEAV YGTDPFADAV AITSIVTVAD LARAYAQQGV PGPSPDPLDA QLRDLRQL

Formula weight

14922.59 Da

Source organism

Pseudomonas fluorescens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 84.8 %, Completeness: 75.1 %, Completeness (bb): 81.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	75.1 % (1161 of 1546)	74.5 % (590 of 792)	74.2 % (454 of 612)	82.4 % (117 of 142)
Backbone	81.2 % (656 of 808)	81.2 % (224 of 276)	80.2 % (324 of 404)	84.4 % (108 of 128)
Sidechain	70.4 % (610 of 866)	70.9 % (366 of 516)	69.9 % (235 of 336)	64.3 % (9 of 14)
Aromatic	32.1 % (34 of 106)	45.3 % (24 of 53)	18.9 % (10 of 53)
Methyl	90.1 % (164 of 182)	90.1 % (82 of 91)	90.1 % (82 of 91)

1. entity 1

MHHHHHHGKP IPNPLLGLDS TENLYFQGID PFTLNHQVMD QVFDQVEHQI AQVLGAKGGP LVAVEIDSRF SDLGLSSLDL ATLISNLEAV YGTDPFADAV AITSIVTVAD LARAYAQQGV PGPSPDPLDA QLRDLRQL

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 6.7 (±0.1), Details 1 mM [U-99% 15N] MacpD, acyl carrier protein, 0.1 mM sodium azide, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	MacpD, acyl carrier protein	[U-99% 15N]	1 (±0.2) mM
2	sodium azide	natural abundance	0.1 (±0.1) mM
3	sodium phosphate	natural abundance	50 (±0.2) mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 6.7 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] MacpD, acyl carrier protein, 50 mM sodium phosphate, 0.1 mM sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 6.7 (±0.1), Details 1 mM MacpD, acyl carrier protein, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	MacpD, acyl carrier protein	natural abundance		1 (±0.1) mM
8	sodium phosphate	natural abundance		50 (±0.2) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6TG5, Strand ID: A Detail

Release date

2020-02-09

Citation

A Priming Cassette Generates Hydroxylated Acyl Starter Units in Mupirocin and Thiomarinol Biosynthesis
Walker, P.D., Rowe, M.T., Winter, A.J., Weir, A.N.M., Akter, N., Wang, L., Race, P.R., Williams, C., Song, Z., Simpson, T.J., Willis, C.L., Crump, M.P.
ACS Chem. Biol. (2020), 15, 494-503, PubMed 31977176 , DOI 10.1021/acschembio.9b00969 , Abstract

Related entities 1. MacpD, : 1 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 6.7 (±0.1), Details 1 mM [U-99% 15N] MacpD, acyl carrier protein, 0.1 mM sodium azide, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	MacpD, acyl carrier protein	[U-99% 15N]	1 (±0.2) mM
2	sodium azide	natural abundance	0.1 (±0.1) mM
3	sodium phosphate	natural abundance	50 (±0.2) mM

2 2D 1H-1H NOESY

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 6.7 (±0.1), Details 1 mM MacpD, acyl carrier protein, 50 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
7	MacpD, acyl carrier protein	natural abundance		1 (±0.1) mM
8	sodium phosphate	natural abundance		50 (±0.2) mM

3 3D HNCO

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 6.7 (±0.1), Details 1 mM [U-99% 13C; U-99% 15N] MacpD, acyl carrier protein, 50 mM sodium phosphate, 0.1 mM sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

4 3D HNCA

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

5 3D C(CO)NH

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

6 3D 1H-13C NOESY

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

7 3D HCCH-TOCSY

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

8 3D HCCH-TOCSY

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

9 3D HNCACB

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

10 3D CBCA(CO)NH

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

11 3D 1H-15N NOESY

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	MacpD, acyl carrier protein	[U-99% 15N]	1 (±0.2) mM
2	sodium azide	natural abundance	0.1 (±0.1) mM
3	sodium phosphate	natural abundance	50 (±0.2) mM

12 3D 1H-13C NOESY

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

13 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 700 MHz 1.7mm micro-cryoprobe

Sample

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

14 3D 1H-15N TOCSY

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	MacpD, acyl carrier protein	[U-99% 15N]	1 (±0.2) mM
2	sodium azide	natural abundance	0.1 (±0.1) mM
3	sodium phosphate	natural abundance	50 (±0.2) mM

15 3D HN(CO)CA

Instrument

Agilent vnmrs - 600 MHz cryoprobe

Sample

#	Name	Isotope labeling	Concentration
4	MacpD, acyl carrier protein	[U-99% 13C; U-99% 15N]	1 (±0.2) mM
5	sodium azide	natural abundance	0.1 (±0.1) mM
6	sodium phosphate	natural abundance	50 (±0.2) mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34451_3.str
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

Content subtype: bmr34451_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1301		79.7 (chain: 1, length: 138)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 138, Sequence coverage: 79.7%
- Total number of assignments
  - ¹H chemical shifts: 746
  - ¹³C chemical shifts: 445
  - ¹⁵N chemical shifts: 110
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	792	584	73.7
¹³C chemical shifts	612	445	72.7
¹⁵N chemical shifts	146	110	75.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	276	218	79.0
¹³C chemical shifts	276	215	77.9
¹⁵N chemical shifts	128	101	78.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	516	366	70.9
¹³C chemical shifts	336	230	68.5
¹⁵N chemical shifts	18	9	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	93	81	87.1
¹³C chemical shifts	93	81	87.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	53	24	45.3
¹³C chemical shifts	53	10	18.9

Keywords Acyl Starter units, BIOSYNTHETIC PROTEIN, Biosynthesis, Mupirocin, Pseudomonas fluorescens, Thiomarinol, acyl carrier protein

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Found 1 Document (1.054 seconds)

BMRB: 34451

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Related entities 1. MacpD, : 1 entities Detail

Experiments performed 15 experiments Detail

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Chemical shift validation 3 contents Detail