BMRBj - BMREntryMaster

Found 1 Document (1.002 seconds)

BMRB: 16061

2KC5

Solution Structure of HybE from Escherichia coli

Authors

Jin, C., Shao, X., Lu, J., Li, Y.

Assembly

HybE

Entity

1. HybE (polymer, Thiol state: all free), 162 monomers, 17963.43 Da Detail

MTEEIAGFQT SPKAQVQAAF EEIARRSMHD LSFLHPSMPV YVSDFTLFEG QWTGCVITPW MLSAVIFPGP DQLWPLRKVS EKIGLQLPYG TMTFTVGELD GVSQYLSCSL MSPLSHSMSI EEGQRLTDDC ARMILSLPVT NPDVPHAGRR ALLFGRRSGE NA

Formula weight

17963.43 Da

Source organism

Escherichia coli

Exptl. method

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.8 %, Completeness: 91.0 %, Completeness (bb): 96.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.0 % (1697 of 1864)	91.3 % (881 of 965)	89.3 % (657 of 736)	97.5 % (159 of 163)
Backbone	96.6 % (916 of 948)	96.9 % (314 of 324)	96.2 % (456 of 474)	97.3 % (146 of 150)
Sidechain	87.1 % (928 of 1066)	88.5 % (567 of 641)	84.5 % (348 of 412)	100.0 % (13 of 13)
Aromatic	41.0 % (64 of 156)	44.9 % (35 of 78)	34.7 % (26 of 75)	100.0 % (3 of 3)
Methyl	94.9 % (167 of 176)	95.5 % (84 of 88)	94.3 % (83 of 88)

1. HybE

MTEEIAGFQT SPKAQVQAAF EEIARRSMHD LSFLHPSMPV YVSDFTLFEG QWTGCVITPW MLSAVIFPGP DQLWPLRKVS EKIGLQLPYG TMTFTVGELD GVSQYLSCSL MSPLSHSMSI EEGQRLTDDC ARMILSLPVT NPDVPHAGRR ALLFGRRSGE NA

Show sample condition

Sample #1

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

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		50 mM
3	PBS	natural abundance		50 mM

Sample #2

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

#	Name	Isotope labeling	Type	Concentration
4	entity	[U-99% 15N]		1 mM
5	NaCl	natural abundance		50 mM
6	PBS	natural abundance		50 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 2KC5, Strand ID: A Detail

Release date

2009-04-13

Citation

1H, 13C and 15N resonance assignments of the chaperone HybE of hydrogenase-2 from Escherichia coli
Shao, X., Lu, J., Xia, B., Jin, C.
Biomol. NMR Assign. (2009), 3, 129-131, PubMed 19636963 , DOI 10.1007/s12104-009-9157-5 , Abstract

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

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 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	entity	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		50 mM
3	PBS	natural abundance		50 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 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	entity	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		50 mM
3	PBS	natural abundance		50 mM

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 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	entity	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		50 mM
3	PBS	natural abundance		50 mM

4 3D HNCACB

Instrument

Bruker Avance - 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	entity	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		50 mM
3	PBS	natural abundance		50 mM

5 3D HCCH-TOCSY

Instrument

Bruker Avance - 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	entity	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		50 mM
3	PBS	natural abundance		50 mM

6 3D HCCH-COSY

Instrument

Bruker Avance - 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	entity	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		50 mM
3	PBS	natural abundance		50 mM

7 3D HNCO

Instrument

Bruker Avance - 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	entity	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		50 mM
3	PBS	natural abundance		50 mM

8 3D 1H-15N NOESY

Instrument

Bruker Avance - 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	entity	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		50 mM
3	PBS	natural abundance		50 mM

9 3D 1H-13C NOESY

Instrument

Bruker Avance - 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	entity	[U-99% 13C; U-99% 15N]		1 mM
2	NaCl	natural abundance		50 mM
3	PBS	natural abundance		50 mM

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16061_2kc5.nef
Input source #2: Coordindates	2kc5.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
MTEEIAGFQTSPKAQVQAAFEEIARRSMHDLSFLHPSMPVYVSDFTLFEGQWTGCVITPWMLSAVIFPGPDQLWPLRKVSEKIGLQLPYGTMTFTVGELD
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MTEEIAGFQTSPKAQVQAAFEEIARRSMHDLSFLHPSMPVYVSDFTLFEGQWTGCVITPWMLSAVIFPGPDQLWPLRKVSEKIGLQLPYGTMTFTVGELD

-------110-------120-------130-------140-------150-------160--
GVSQYLSCSLMSPLSHSMSIEEGQRLTDDCARMILSLPVTNPDVPHAGRRALLFGRRSGENA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GVSQYLSCSLMSPLSHSMSIEEGQRLTDDCARMILSLPVTNPDVPHAGRRALLFGRRSGENA

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	162	0	0	100.0

Content subtype: combined_16061_2kc5.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1704		98.8 (chain: A, length: 162)
1	Distance restraints	AMBER_distance_constraints_3	Warning	198 (1)	noe	25.3 (chain: A, length: 162)
2	Distance restraints	AMBER_distance_constraints_6	Warning	14447 (1)	noe	98.8 (chain: A, length: 162)
1	Dihedral angle restraints	AMBER_dihedral_2	OK	94 (94)	.	44.4 (chain: A, length: 162)
2	Dihedral angle restraints	AMBER_dihedral_5	Warning	1 (1)	.	1.2 (chain: A, length: 162)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 162, Sequence coverage: 98.8%
- Total number of assignments
  - ¹H chemical shifts: 883
  - ¹³C chemical shifts: 662
  - ¹⁵N chemical shifts: 159
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- 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: AMBER_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 162, Sequence coverage: 25.3%
- Total number of restraints: 198
- Weight of restraints: 1.0 (198)
- Potential type of restraints: square-well-parabolic (198)
- Range of distance target values: 4.03, 5.73 (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
- Saveframe: AMBER_distance_constraints_6
  - Status: Warning
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 162, Sequence coverage: 98.8%
  - Total number of restraints: 14313
  - Weight of restraints: 1.0 (14313)
  - Potential type of restraints: square-well-parabolic (14313)
  - Range of distance target values: 2.42, 8.27 (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: AMBER_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 162, Sequence coverage: 44.4%
- Total number of restraints: 94
- Total number of restraints per polymer type: 94
- Weight of restraints: 1.0 (94)
- Potential type of restraints: square-well-parabolic (94)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
- Saveframe: AMBER_dihedral_5
  - Status: Warning
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 162, Sequence coverage: 1.2%
  - Total number of restraints: 1
  - Total number of restraints per polymer type: 1
  - Weight of restraints: 1.0 (1)
  - Potential type of restraints: square-well-parabolic (1)
  - Dihedral angle restraints per residue

Keywords Chaperone