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BMRB: 19851

2MMB

NMR structure of the protein YP_001712342.1 from Acinetobacter baumannii

Authors

Proudfoot, A., Serrano, P., Geralt, M., Wuthrich, K.

Assembly

Unknown protein YP 001712342.1 from Acinetobacter baumannii

Entity

1. Unknown protein YP 001712342.1 from Acinetobacter baumannii (polymer, Thiol state: not present), 107 monomers, 12143.64 Da Detail

GTDFGTTNNF VSPNLQLKQN VLPPTPKNIP LPAFGQRIIG WGTGAEGARQ RLENIQPADV SMIKKQGTTL EMITAWQDFY EQEQQRNENN PTAKYRARLM KKIADLW

Formula weight

12143.64 Da

Source organism

Acinetobacter baumannii

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.1 %, Completeness: 87.4 %, Completeness (bb): 82.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.4 % (1127 of 1289)	94.3 % (642 of 681)	76.0 % (370 of 487)	95.0 % (115 of 121)
Backbone	82.6 % (517 of 626)	97.7 % (209 of 214)	67.4 % (211 of 313)	98.0 % (97 of 99)
Sidechain	92.9 % (708 of 762)	92.7 % (433 of 467)	94.1 % (257 of 273)	81.8 % (18 of 22)
Aromatic	83.7 % (77 of 92)	84.8 % (39 of 46)	81.4 % (35 of 43)	100.0 % (3 of 3)
Methyl	96.2 % (102 of 106)	96.2 % (51 of 53)	96.2 % (51 of 53)

1. entity

GTDFGTTNNF VSPNLQLKQN VLPPTPKNIP LPAFGQRIIG WGTGAEGARQ RLENIQPADV SMIKKQGTTL EMITAWQDFY EQEQQRNENN PTAKYRARLM KKIADLW

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-98% 13C; U-98% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM

LACS Plot; CA

Referencing offset: 2.68 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 2.68 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.13 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2014-04-21

Citation

NMR structure of the protein YP_002937094.1 from Eubacterium rectale
Proudfoot, A., Wuthrich, K., Serrano, P., Geralt, M., Dutta, S.K.
Not known

Related entities 1. Unknown protein YP 001712342.1 from Acinetobacter baumannii, : 1 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 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-98% 13C; U-98% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM

2 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-98% 13C; U-98% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM

3 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-98% 13C; U-98% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM

4 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-98% 13C; U-98% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM

5 APSY 4D-HACANH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-98% 13C; U-98% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM

6 APSY 5D-CBCACONH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-98% 13C; U-98% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM

7 APSY 5D-HACACONH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-98% 13C; U-98% 15N]		1.2 mM
2	sodium chloride	natural abundance		50 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium azide	natural abundance		5 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_19851_2mmb.nef
Input source #2: Coordindates	2mmb.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
GTDFGTTNNFVSPNLQLKQNVLPPTPKNIPLPAFGQRIIGWGTGAEGARQRLENIQPADVSMIKKQGTTLEMITAWQDFYEQEQQRNENNPTAKYRARLM
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GTDFGTTNNFVSPNLQLKQNVLPPTPKNIPLPAFGQRIIGWGTGAEGARQRLENIQPADVSMIKKQGTTLEMITAWQDFYEQEQQRNENNPTAKYRARLM

-------
KKIADLW
|||||||
KKIADLW

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	107	0	0	100.0

Content subtype: combined_19851_2mmb.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1119		98.1 (chain: A, length: 107)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	2506 (1)	noe	98.1 (chain: A, length: 107)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 107, Sequence coverage: 98.1%
- Total number of assignments
  - ¹H chemical shifts: 642
  - ¹³C chemical shifts: 362
  - ¹⁵N chemical shifts: 115
- 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: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 107, Sequence coverage: 98.1%
- Total number of restraints: 2506
- Weight of restraints: 1.0 (2506)
- Potential type of restraints: upper-bound-parabolic (2506)
- Range of distance target values: 2.61, 5.5 (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

Keywords Unknown Function