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BMRB: 19628

2MHE

NMR structure of the protein NP_419126.1 from CAULOBACTER CRESCENTUS

Authors

Serrano, P., Dutta, S.K., Geralt, M., Wuthrich, K.

Assembly

protein NP 419126.1 from CAULOBACTER CRESCENTUS

Entity

1. protein NP 419126.1 from CAULOBACTER CRESCENTUS (polymer, Thiol state: not present), 74 monomers, 8230.237 Da Detail

MPDKQLLHIV VGGELKDVAG VEFRDLSKVE FVGAYPSYDE AHKAWKAKAQ ATVDNAHARY FIIHAHKLLD PSEG

Formula weight

8230.237 Da

Source organism

Caulobacter vibrioides

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.6 %, Completeness: 91.7 %, Completeness (bb): 95.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.7 % (787 of 858)	92.5 % (409 of 442)	89.1 % (304 of 341)	98.7 % (74 of 75)
Backbone	95.0 % (416 of 438)	98.7 % (148 of 150)	91.2 % (198 of 217)	98.6 % (70 of 71)
Sidechain	89.8 % (439 of 489)	89.4 % (261 of 292)	90.2 % (174 of 193)	100.0 % (4 of 4)
Aromatic	70.9 % (61 of 86)	69.8 % (30 of 43)	71.4 % (30 of 42)	100.0 % (1 of 1)
Methyl	95.3 % (82 of 86)	95.3 % (41 of 43)	95.3 % (41 of 43)

1. entity

MPDKQLLHIV VGGELKDVAG VEFRDLSKVE FVGAYPSYDE AHKAWKAKAQ ATVDNAHARY FIIHAHKLLD PSEG

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	sodium chloride	natural abundance		50 mM
3	sodium azide	natural abundance		5 mM
4	entity	[U-99% 13C; U-99% 15N]		1.2 mM

LACS Plot; CA

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.03 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.4 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2014-03-02

Citation

NMR structure of the protein NP_419126.1 from CAULOBACTER CRESCENTUS
Serrano, P., Dutta, S.K., Geralt, M., Wuthrich, K.
Not known

Related entities 1. protein NP 419126.1 from CAULOBACTER CRESCENTUS, : 1 : 2 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	sodium chloride	natural abundance		50 mM
3	sodium azide	natural abundance		5 mM
4	entity	[U-99% 13C; U-99% 15N]		1.2 mM

2 4D HACANH APSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	sodium chloride	natural abundance		50 mM
3	sodium azide	natural abundance		5 mM
4	entity	[U-99% 13C; U-99% 15N]		1.2 mM

3 5D HACACONH APSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	sodium chloride	natural abundance		50 mM
3	sodium azide	natural abundance		5 mM
4	entity	[U-99% 13C; U-99% 15N]		1.2 mM

4 5D CBCACONH APSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	sodium chloride	natural abundance		50 mM
3	sodium azide	natural abundance		5 mM
4	entity	[U-99% 13C; U-99% 15N]		1.2 mM

5 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	sodium chloride	natural abundance		50 mM
3	sodium azide	natural abundance		5 mM
4	entity	[U-99% 13C; U-99% 15N]		1.2 mM

6 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	sodium chloride	natural abundance		50 mM
3	sodium azide	natural abundance		5 mM
4	entity	[U-99% 13C; U-99% 15N]		1.2 mM

7 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	sodium phosphate	natural abundance		20 mM
2	sodium chloride	natural abundance		50 mM
3	sodium azide	natural abundance		5 mM
4	entity	[U-99% 13C; U-99% 15N]		1.2 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_19628_2mhe.nef
Input source #2: Coordindates	2mhe.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----
MPDKQLLHIVVGGELKDVAGVEFRDLSKVEFVGAYPSYDEAHKAWKAKAQATVDNAHARYFIIHAHKLLDPSEG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MPDKQLLHIVVGGELKDVAGVEFRDLSKVEFVGAYPSYDEAHKAWKAKAQATVDNAHARYFIIHAHKLLDPSEG

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

-------110-------120-------130-------140-------150-------160-------170----
MPDKQLLHIVVGGELKDVAGVEFRDLSKVEFVGAYPSYDEAHKAWKAKAQATVDNAHARYFIIHAHKLLDPSEG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MPDKQLLHIVVGGELKDVAGVEFRDLSKVEFVGAYPSYDEAHKAWKAKAQATVDNAHARYFIIHAHKLLDPSEG
--------10--------20--------30--------40--------50--------60--------70----

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	74	0	0	100.0
B	B	74	0	0	100.0

Content subtype: combined_19628_2mhe.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	785		98.6 (chain: A, length: 74)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	3538 (1)	noe	98.6 (chain: A, length: 74), 98.6 (chain: B, length: 74)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 74, Sequence coverage: 98.6%
- Total number of assignments
  - ¹H chemical shifts: 409
  - ¹³C chemical shifts: 302
  - ¹⁵N chemical shifts: 74
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 74, Sequence coverage: 98.6%
  - Entity_assembly_ID: B, Chain length: 74, Sequence coverage: 98.6%
- Total number of restraints: 3532
- Weight of restraints: 1.0 (3532)
- Potential type of restraints: upper-bound-parabolic (3532)
- Range of distance target values: 2.4, 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
- Distance restraints on contact map

Keywords PF13773