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BMRB: 15825

2K57

Solution NMR Structure of Putative Lipoprotein from Pseudomonas syringae Gene Locus PSPTO2350. Northeast Structural Genomics Target PsR76A.

Authors

Hang, D., Aramini, J.A., Rossi, P., Wang, D., Jiang, M., Maglaqui, M., Xiao, R., Liu, J., Baran, M.C., Acton, T.B., Rost, B., Montelione, G.T.

Assembly

PsR76A

Entity

1. PsR76A (polymer, Thiol state: not present), 55 monomers, 6331.978 Da Detail

MASPTVITLN DGREIQAVDT PKYDEESGFY EFKQLDGKQT RINKDQVRTV KDLLE

Formula weight

6331.978 Da

Source organism

Pseudomonas syringae

Exptl. method

Refine. method

TORSION ANGLE DYNAMICS

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.2 %, Completeness: 97.5 %, Completeness (bb): 98.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.5 % (635 of 651)	97.4 % (333 of 342)	98.0 % (245 of 250)	96.6 % (57 of 59)
Backbone	98.2 % (320 of 326)	98.2 % (109 of 111)	98.1 % (159 of 162)	98.1 % (52 of 53)
Sidechain	97.1 % (366 of 377)	97.0 % (224 of 231)	97.9 % (137 of 140)	83.3 % (5 of 6)
Aromatic	100.0 % (36 of 36)	100.0 % (18 of 18)	100.0 % (18 of 18)
Methyl	100.0 % (58 of 58)	100.0 % (29 of 29)	100.0 % (29 of 29)

1. PsR76A

MASPTVITLN DGREIQAVDT PKYDEESGFY EFKQLDGKQT RINKDQVRTV KDLLE

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.010

#	Name	Isotope labeling	Type	Concentration
10	PsR76A	[5% 13C; U-100% 15N]		1.07 mM
11	DSS	natural abundance		50 uM
12	DTT	natural abundance		10 mM
13	sodium chloride	natural abundance		100 mM
14	sodium azide	natural abundance		0.02 %
15	MES	natural abundance		20 mM
16	calcium chloride	natural abundance		5 mM
17	H2O	natural abundance		90 %
18	D2O	[U-100% 2H]		10 %

LACS Plot; CA

Referencing offset: -0.38 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.38 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: -0.02 ppm, Outliers: 2 Detail

LACS Plot; CO

Referencing offset: 0.32 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K57, Strand ID: A Detail

Release date

2008-07-13

Citation

Solution NMR Structure of Putative Lipoprotein from Pseudomonas syringae Gene Locus PSPTO2350. Northeast Structural Genomics Target PsR76A
Rossi, P., Aramini, J.A., Hang, D., Xiao, R., Acton, T.B., Montelione, G.
Not known

Related entities 1. PsR76A, : 1 : 12 entities Detail

Experiments performed 17 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

2 2D 1H-13C HSQC (aliph)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

3 2D 1H-13C HSQC CT ARO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

4 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

5 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

6 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

7 3D HN(CA)CO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

8 3D 1H-13C-15N SIM NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

9 N15-T1

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

10 N15-T2(CPMG)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

11 3J NHHA

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

12 3D HCCH-COSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

13 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

14 3D CCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

15 3D CC(CO)NH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.007

#	Name	Isotope labeling	Type	Concentration
1	PsR76A	[U-100% 13C; U-100% 15N]		1.07 mM
2	DSS	natural abundance		50 uM
3	DTT	natural abundance		10 mM
4	sodium chloride	natural abundance		100 mM
5	sodium azide	natural abundance		0.02 %
6	MES	natural abundance		20 mM
7	calcium chloride	natural abundance		5 mM
8	H2O	natural abundance		90 %
9	D2O	[U-100% 2H]		10 %

16 2D 1H, 15N HETNOE

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.010

#	Name	Isotope labeling	Type	Concentration
10	PsR76A	[5% 13C; U-100% 15N]		1.07 mM
11	DSS	natural abundance		50 uM
12	DTT	natural abundance		10 mM
13	sodium chloride	natural abundance		100 mM
14	sodium azide	natural abundance		0.02 %
15	MES	natural abundance		20 mM
16	calcium chloride	natural abundance		5 mM
17	H2O	natural abundance		90 %
18	D2O	[U-100% 2H]		10 %

17 2D 1H-13C HSQC STEREO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details PST ID: PsR76A.010

#	Name	Isotope labeling	Type	Concentration
10	PsR76A	[5% 13C; U-100% 15N]		1.07 mM
11	DSS	natural abundance		50 uM
12	DTT	natural abundance		10 mM
13	sodium chloride	natural abundance		100 mM
14	sodium azide	natural abundance		0.02 %
15	MES	natural abundance		20 mM
16	calcium chloride	natural abundance		5 mM
17	H2O	natural abundance		90 %
18	D2O	[U-100% 2H]		10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15825_2k57.nef
Input source #2: Coordindates	2k57.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-
MASPTVITLNDGREIQAVDTPKYDEESGFYEFKQLDGKQTRINKDQVRTVKDLLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MASPTVITLNDGREIQAVDTPKYDEESGFYEFKQLDGKQTRINKDQVRTVKDLLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	61	0	0	100.0

Content subtype: combined_15825_2k57.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	637		88.5 (chain: A, length: 61)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1200 (1)	noe	88.5 (chain: A, length: 61)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	133 (133)	.	83.6 (chain: A, length: 61)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 61, Sequence coverage: 88.5%
- Total number of assignments
  - ¹H chemical shifts: 332
  - ¹³C chemical shifts: 246
  - ¹⁵N chemical shifts: 59
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: 61, Sequence coverage: 88.5%
- Total number of restraints: 1199
- Weight of restraints: 1.0 (1199)
- Potential type of restraints: square-well-parabolic (1199)
- Range of distance target values: 2.27, 3.92 (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: 61, Sequence coverage: 83.6%
- Total number of restraints: 133
- Total number of restraints per polymer type: 133
- Weight of restraints: 1.0 (133)
- Potential type of restraints: square-well-parabolic (133)
- Plot of Phi-Psi angle restraints
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords putative lipoprotein