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BMRB: 15246

2JPI

chemical shift assignments of PA4090 from Pseudomonas aeruginosa

Authors

Ai, X., Semesi, A., Yee, A., Arrowsmith, C.H., Li, S.S.C., Choy, W.

Assembly

PA4090

Entity

1. PA4090 (polymer, Thiol state: all free), 118 monomers, 13577.87 Da Detail

MGTSHHHHHH SSGRENLYFQ GHMFRSTSHV RTESAARYVN RLCKHWGHKF EVELTPERGF IDFGDSNCEL LAHPDHVLMI LNSPDEDSLA HMQNVVADHL QRMANSESLE IAWQPAES

Formula weight

13577.87 Da

Source organism

Pseudomonas aeruginosa

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 81.4 %, Completeness: 71.9 %, Completeness (bb): 78.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	71.9 % (970 of 1350)	72.6 % (507 of 698)	70.7 % (372 of 526)	72.2 % (91 of 126)
Backbone	78.1 % (547 of 700)	76.9 % (183 of 238)	79.3 % (276 of 348)	77.2 % (88 of 114)
Sidechain	67.7 % (516 of 762)	70.4 % (324 of 460)	65.2 % (189 of 290)	25.0 % (3 of 12)
Aromatic	13.7 % (20 of 146)	24.7 % (18 of 73)	0.0 % (0 of 71)	100.0 % (2 of 2)
Methyl	98.0 % (98 of 100)	98.0 % (49 of 50)	98.0 % (49 of 50)

1. PA4090

MGTSHHHHHH SSGRENLYFQ GHMFRSTSHV RTESAARYVN RLCKHWGHKF EVELTPERGF IDFGDSNCEL LAHPDHVLMI LNSPDEDSLA HMQNVVADHL QRMANSESLE IAWQPAES

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

LACS Plot; CA

Referencing offset: -0.13 ppm, Outliers: 3 Detail

LACS Plot; CB

Referencing offset: -0.13 ppm, Outliers: 3 Detail

LACS Plot; HA

Referencing offset: -0.12 ppm, Outliers: 2 Detail

LACS Plot; CO

Referencing offset: 0.0 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2009-10-08

Citation

chemical shift assignments of PA4090 from Pseudomonas aeruginosa
Ai, X., Semesi, A., Yee, A., Arrowsmith, C.H., Choy, W., Li, S.S.C.
Proteins: Struct. Funct. Genet.

Related entities 1. PA4090, : 1 : 2 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

3 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

5 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

6 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

7 3D HNHA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

8 3D H(CCO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

9 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

10 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

11 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1.0 mM
2	MOPS	natural abundance		10 mM
3	NaCl	natural abundance		450 mM
4	Zn2+	natural abundance		10 uM
5	DTT	natural abundance		10 mM
6	NaN3	natural abundance		0.01 %
7	inhibitor mixture	natural abundance		1x w/v
8	benzamidine	natural abundance		1 mM
9	H2O	natural abundance		90 %
10	D2O			10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15246_2jpi.nef
Input source #2: Coordindates	2jpi.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--------
MGTSHHHHHHSSGRENLYFQGHMFRSTSHVRTESAARYVNRLCKHWGHKFEVELTPERGFIDFGDSNCELLAHPDHVLMILNSPDEDSLAHMQNVVADHL
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MGTSHHHHHHSSGRENLYFQGHMFRSTSHVRTESAARYVNRLCKHWGHKFEVELTPERGFIDFGDSNCELLAHPDHVLMILNSPDEDSLAHMQNVVADHL
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

80--------90------
QRMANSESLEIAWQPAES
||||||||||||||||||
QRMANSESLEIAWQPAES
-------110--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	118	0	0	100.0

Content subtype: combined_15246_2jpi.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	947		79.7 (chain: A, length: 118)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1880 (1)	noe	78.8 (chain: A, length: 118)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	144 (144)	.	74.6 (chain: A, length: 118)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 79.7%
- Total number of assignments
  - ¹H chemical shifts: 496
  - ¹³C chemical shifts: 363
  - ¹⁵N chemical shifts: 88
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 78.8%
- Total number of restraints: 1878
- Weight of restraints: 1.0 (1878)
- Potential type of restraints: square-well-parabolic (1878)
- Range of distance target values: 2.4, 5.3 (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: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 118, Sequence coverage: 74.6%
- Total number of restraints: 144
- Total number of restraints per polymer type: 144
- Weight of restraints: 1.0 (144)
- Potential type of restraints: square-well-parabolic (144)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords alfa-Herlix/Beta-sheet