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BMRB: 17105

2L1T

Solution Structure of the N-terminal Domain of NP_954075.1

Authors

Susac, L., Serrano, P., Geralt, M., Wuthrich, K.

Assembly

NP 954075.1

Entity

1. NP 954075.1 (polymer, Thiol state: all free), 109 monomers, 12032.33 Da Detail

GMSADGSEYG RYFEQLQKVN LTVRLGDTGS FDGTAAITSL KGSLAWLELF GAEQPPPNTL SEGAEVSVSV WTGGALCRCD GRVETLRDDR QFAIRLVGRV RELQRREYF

Formula weight

12032.33 Da

Source organism

Geobacter sulfurreducens

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 89.6 %, Completeness (bb): 84.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.6 % (1098 of 1226)	96.7 % (614 of 635)	78.2 % (372 of 476)	97.4 % (112 of 115)
Backbone	84.3 % (546 of 648)	97.4 % (222 of 228)	70.4 % (221 of 314)	97.2 % (103 of 106)
Sidechain	96.0 % (647 of 674)	96.3 % (392 of 407)	95.3 % (246 of 258)	100.0 % (9 of 9)
Aromatic	86.7 % (85 of 98)	95.9 % (47 of 49)	76.6 % (36 of 47)	100.0 % (2 of 2)
Methyl	100.0 % (118 of 118)	100.0 % (59 of 59)	100.0 % (59 of 59)

1. NP 954075.1

GMSADGSEYG RYFEQLQKVN LTVRLGDTGS FDGTAAITSL KGSLAWLELF GAEQPPPNTL SEGAEVSVSV WTGGALCRCD GRVETLRDDR QFAIRLVGRV RELQRREYF

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	NP_954075.1	[U-95% 13C; U-95% 15N]		0.9 mM
2	sodium phosphate	natural abundance		25 mM
3	sodium azide	natural abundance		4.5 mM
4	H2O	natural abundance		95 %
5	H2O	natural abundance		5 %

LACS Plot; CA

Referencing offset: -0.19 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.19 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.02 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2L1T, Strand ID: A Detail

Release date

2010-08-17

Citation

NMR structure of the protein NP_954075.1 from Geobacter sulfurreducens
Susac, L., Serrano, P., Geralt, M., Wuthrich, K.
Not known

Related entities 1. NP 954075.1, : 1 entities Detail

Experiments performed 7 experiments Detail

1 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	NP_954075.1	[U-95% 13C; U-95% 15N]		0.9 mM
2	sodium phosphate	natural abundance		25 mM
3	sodium azide	natural abundance		4.5 mM
4	H2O	natural abundance		95 %
5	H2O	natural abundance		5 %

2 3D 1H-13C NOESY (ali)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	NP_954075.1	[U-95% 13C; U-95% 15N]		0.9 mM
2	sodium phosphate	natural abundance		25 mM
3	sodium azide	natural abundance		4.5 mM
4	H2O	natural abundance		95 %
5	H2O	natural abundance		5 %

3 4D APSY-HACANH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	NP_954075.1	[U-95% 13C; U-95% 15N]		0.9 mM
2	sodium phosphate	natural abundance		25 mM
3	sodium azide	natural abundance		4.5 mM
4	H2O	natural abundance		95 %
5	H2O	natural abundance		5 %

4 5D APSY-HACA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	NP_954075.1	[U-95% 13C; U-95% 15N]		0.9 mM
2	sodium phosphate	natural abundance		25 mM
3	sodium azide	natural abundance		4.5 mM
4	H2O	natural abundance		95 %
5	H2O	natural abundance		5 %

5 5D APSY-CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	NP_954075.1	[U-95% 13C; U-95% 15N]		0.9 mM
2	sodium phosphate	natural abundance		25 mM
3	sodium azide	natural abundance		4.5 mM
4	H2O	natural abundance		95 %
5	H2O	natural abundance		5 %

6 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	NP_954075.1	[U-95% 13C; U-95% 15N]		0.9 mM
2	sodium phosphate	natural abundance		25 mM
3	sodium azide	natural abundance		4.5 mM
4	H2O	natural abundance		95 %
5	H2O	natural abundance		5 %

7 3D 1H-13C NOESY (aro)

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	NP_954075.1	[U-95% 13C; U-95% 15N]		0.9 mM
2	sodium phosphate	natural abundance		25 mM
3	sodium azide	natural abundance		4.5 mM
4	H2O	natural abundance		95 %
5	H2O	natural abundance		5 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_17105_2l1t.nef
Input source #2: Coordindates	2l1t.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
GMSADGSEYGRYFEQLQKVNLTVRLGDTGSFDGTAAITSLKGSLAWLELFGAEQPPPNTLSEGAEVSVSVWTGGALCRCDGRVETLRDDRQFAIRLVGRV
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GMSADGSEYGRYFEQLQKVNLTVRLGDTGSFDGTAAITSLKGSLAWLELFGAEQPPPNTLSEGAEVSVSVWTGGALCRCDGRVETLRDDRQFAIRLVGRV

---------
RELQRREYF
|||||||||
RELQRREYF

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	109	0	0	100.0

Content subtype: combined_17105_2l1t.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1080		99.1 (chain: A, length: 109)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	2458 (1)	noe	98.2 (chain: A, length: 109)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 109, Sequence coverage: 99.1%
- Total number of assignments
  - ¹H chemical shifts: 614
  - ¹³C chemical shifts: 353
  - ¹⁵N chemical shifts: 113
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- 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: 109, Sequence coverage: 98.2%
- Total number of restraints: 2458
- Weight of restraints: 1.0 (2458)
- Potential type of restraints: upper-bound-parabolic (2458)
- 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
- Distance restraints on contact map

Keywords GSU3033, NP_954075.1, PilZ