BMRBj - BMREntryMaster

	Total	¹³C	¹⁵N
All	40.6 % (189 of 466)	33.7 % (130 of 386)	73.8 % (59 of 80)
Backbone	58.0 % (182 of 314)	51.9 % (123 of 237)	76.6 % (59 of 77)
Sidechain	5.3 % (12 of 227)	5.4 % (12 of 224)	0.0 % (0 of 3)
Aromatic	0.0 % (0 of 27)	0.0 % (0 of 27)
Methyl	5.6 % (4 of 72)	5.6 % (4 of 72)

1. MerF

MKDPKTLLRV SIIGTTLVAL SSFTPVLVIL LGVVGLSALT GYLDYVLLPA LAIFIGLTIY AIQRKRQADA SSTPKFNGVK K

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Sample

Solvent system 100% H2O, Temperature 273 K, pH 6.0, Details 20mM MES, pH 6.0

#	Name	Isotope labeling	Concentration
1	MerF	[U-99% 13C; U-99% 15N]	2.0 ~ 3.0 mg
2	1,2-di-O-tetradecyl-sn-glycero-3-phosphocholine	natural abundance	10.0 ~ 15.0 mg
3	MES	natural abundance	20 mM
4	H2O	natural abundance	100 %

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Calculated from 10 models in PDB: 2MOZ, Strand ID: A Detail

Release date

2013-06-30

Citation

The structure of the mercury transporter MerF in phospholipid bilayers: a large conformational rearrangement results from N-terminal truncation
Lu, G.J., Tian, Y., Vora, N., Marassi, F.M., Opella, S.J.
J. Am. Chem. Soc. (2013), 135, 9299-9302, PubMed 23763519 , DOI 10.1021/ja4042115 , Abstract

Related entities 1. MerF, : 1 : 1 : 1 entities Detail

Experiments performed 5 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_19115_2moz.nef
Input source #2: Coordindates	2moz.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-
MKDPKTLLRVSIIGTTLVALSSFTPVLVILLGVVGLSALTGYLDYVLLPALAIFIGLTIYAIQRKRQADASSTPKFNGVKK
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MKDPKTLLRVSIIGTTLVALSSFTPVLVILLGVVGLSALTGYLDYVLLPALAIFIGLTIYAIQRKRQADASSTPKFNGVKK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	81	0	0	100.0

Content subtype: combined_19115_2moz.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	174		71.6 (chain: A, length: 81)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	49 (1)	noe	50.6 (chain: A, length: 81)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	134 (134)	.	85.2 (chain: A, length: 81)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	123 (123)	.	79.0 (chain: A, length: 81)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 81, Sequence coverage: 71.6%
- Total number of assignments
  - ¹³C chemical shifts: 116
  - ¹⁵N chemical shifts: 58
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	386	116	30.1
¹⁵N chemical shifts	83	58	69.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	162	116	71.6
¹⁵N chemical shifts	77	58	75.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	224	0	0.0
¹⁵N chemical shifts	6	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	73	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	27	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 81, Sequence coverage: 50.6%
- Total number of restraints: 49
- Weight of restraints: 1.0 (49)
- Potential type of restraints: square-well-parabolic (49)
- Range of distance target values: 5.0, 5.0 (Å)
- 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: 81, Sequence coverage: 85.2%
- Total number of restraints: 134
- Total number of restraints per polymer type: 134
- Weight of restraints: 1.0 (134)
- Potential type of restraints: square-well-parabolic (134)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_4

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 81, Sequence coverage: 79.0%

--------10--------20--------30--------40--------50--------60--------70--------80-
MKDPKTLLRVSIIGTTLVALSSFTPVLVILLGVVGLSALTGYLDYVLLPALAIFIGLTIYAIQRKRQADASSTPKFNGVKK
    |||||||||||||||||||| ||||||||||||||||||||||| |||||||||||||||||||||           
....KTLLRVSIIGTTLVALSSFT.VLVILLGVVGLSALTGYLDYVLL.ALAIFIGLTIYAIQRKRQADA           
--------10--------20--------30--------40--------50--------60--------70

Total number of restraints: 123
Potential type of restraints: undefined (123)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None

Keywords integral membrane protein, lipid bilayer, mercury transporter

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BMRB: 19115

Sample

Related entities 1. MerF, : 1 : 1 : 1 entities Detail

Experiments performed 5 experiments Detail

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NMR combined restraints 5 contents Detail