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BMRB: 18555

2LV5

NMR solution structure of PA1075 from Pseudomonas Aeruginosa

Authors

Sunnerhagen, M., Schnell, R., Andresen, C., Moshref, A., Schneider, G.

Assembly

PA1075

Entity

1. PA1075 (polymer), 108 monomers, 11618.02 Da Detail

GSHMTEQTST LYAKLLGETA VISWAELQPF FARGALLQVD AALDLVEVAE ALAGDDREKV AAWLSGGGLS KVGEDAAKDF LERDPTLWAV VVAPWVVIQE RAEKATLH

Formula weight

11618.02 Da

Source organism

Pseudomonas aeruginosa

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.2 %, Completeness: 89.3 %, Completeness (bb): 94.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.3 % (1074 of 1203)	88.2 % (538 of 610)	89.8 % (431 of 480)	92.9 % (105 of 113)
Backbone	94.5 % (607 of 642)	95.5 % (211 of 221)	93.4 % (295 of 316)	96.2 % (101 of 105)
Sidechain	84.9 % (561 of 661)	84.1 % (327 of 389)	87.1 % (230 of 264)	50.0 % (4 of 8)
Aromatic	68.1 % (64 of 94)	68.1 % (32 of 47)	65.1 % (28 of 43)	100.0 % (4 of 4)
Methyl	97.4 % (152 of 156)	97.4 % (76 of 78)	97.4 % (76 of 78)

1. entity

GSHMTEQTST LYAKLLGETA VISWAELQPF FARGALLQVD AALDLVEVAE ALAGDDREKV AAWLSGGGLS KVGEDAAKDF LERDPTLWAV VVAPWVVIQE RAEKATLH

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

LACS Plot; CA

Referencing offset: -0.09 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.09 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.01 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.08 ppm, Outliers: 5 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LV5, Strand ID: A Detail

Release date

2012-07-01

Citation

NMR solution structure of PA1075, an essential protein in Pseudomonas Aeruginosa
Sunnerhagen, M.
Not known

Related entities 1. PA1075, : 1 entities Detail

Experiments performed 12 experiments Detail

1 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

2 2D 1H-13C HSQC aromatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

3 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

4 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

5 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 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

6 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

7 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

8 3D CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

9 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 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

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 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

11 3D 1H-13C NOESY aliphatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

12 3D 1H-13C NOESY aromatic

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	PA1075	[U-100% 13C; U-100% 15N]		0.5-0.7 mM
2	TRIS	natural abundance		12.5 mM
3	sodium chloride	natural abundance		75 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18555_2lv5.nef
Input source #2: Coordindates	2lv5.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
GSHMTEQTSTLYAKLLGETAVISWAELQPFFARGALLQVDAALDLVEVAEALAGDDREKVAAWLSGGGLSKVGEDAAKDFLERDPTLWAVVVAPWVVIQE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMTEQTSTLYAKLLGETAVISWAELQPFFARGALLQVDAALDLVEVAEALAGDDREKVAAWLSGGGLSKVGEDAAKDFLERDPTLWAVVVAPWVVIQE

--------
RAEKATLH
||||||||
RAEKATLH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	108	0	0	100.0

Content subtype: combined_18555_2lv5.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1078		97.2 (chain: A, length: 108)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	3161 (1)	noe	96.3 (chain: A, length: 108)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	136 (136)	.	80.6 (chain: A, length: 108)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 108, Sequence coverage: 97.2%
- Total number of assignments
  - ¹H chemical shifts: 544
  - ¹³C chemical shifts: 429
  - ¹⁵N chemical shifts: 105
- 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: 108, Sequence coverage: 96.3%
- Total number of restraints: 3159
- Weight of restraints: 1.0 (3159)
- Potential type of restraints: square-well-parabolic (3159)
- Range of distance target values: 2.25, 3.9 (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: 108, Sequence coverage: 80.6%
- Total number of restraints: 136
- Total number of restraints per polymer type: 136
- Weight of restraints: 1.0 (136)
- Potential type of restraints: square-well-parabolic (136)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Protein