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BMRB: 15844

2K5P

NMR Solution Structure of a Thiamine Biosynthesis Protein from Geobacter Metallireducens: Northeast Structural Genomics Consortium Target GmR137

Authors

Mani, R., Wang, H., Jiang, M., Magliaqui, M., Xiao, R., Nair, R., Baran, M.C., G, S.V.T., Acton, T.B., Rost, B., Montelione, G.T.

Assembly

GmR137

Entity

1. GmR137 (polymer, Thiol state: not present), 78 monomers, 8519.367 Da Detail

MNLTVNGKPS TVDGAESLNV TELLSALKVA QAEYVTVELN GEVLEREAFD ATTVKDGDAV EFLYFMGGGK LEHHHHHH

Formula weight

8519.367 Da

Source organism

Geobacter metallireducens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 94.9 %, Completeness: 91.5 %, Completeness (bb): 93.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.5 % (789 of 862)	91.5 % (400 of 437)	91.0 % (312 of 343)	93.9 % (77 of 82)
Backbone	93.6 % (436 of 466)	93.8 % (152 of 162)	93.4 % (212 of 227)	93.5 % (72 of 77)
Sidechain	89.9 % (420 of 467)	90.2 % (248 of 275)	89.3 % (167 of 187)	100.0 % (5 of 5)
Aromatic	62.9 % (44 of 70)	62.9 % (22 of 35)	62.9 % (22 of 35)
Methyl	100.0 % (98 of 98)	100.0 % (49 of 49)	100.0 % (49 of 49)

1. GmR137

MNLTVNGKPS TVDGAESLNV TELLSALKVA QAEYVTVELN GEVLEREAFD ATTVKDGDAV EFLYFMGGGK LEHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.26 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
9	GmR137, THiS protein	[U-10% 13C; U-99% 15N]	1.26 (±0.2) mM
10	NaN3	natural abundance	0.02 %
11	DTT	natural abundance	100 mM
12	CaCl2	natural abundance	5 mM
13	NaCl	natural abundance	100 mM
14	MES	natural abundance	20 mM
15	H2O	natural abundance	90 %
16	D2O	[U-100% 2H]	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: -0.24 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: -0.24 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: -0.05 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	external	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	external	indirect	0.1013291

Referencing offset: 0.34 ppm, Outliers: 4 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K5P, Strand ID: A Detail

Release date

2008-08-24

Citation

NMR Solution Structure of a Thiamine Biosynthesis Protein from Geobacter Metallireducens: Northeast Structural Genomics Consortium Target GmR137
Mani, R., Wang, H., Jiang, M., Magliaqui, M., Xiao, R., Nair, R., Baran, M.C., G, S.V.T., Acton, T.B., Rost, B., Montelione, G.T.
Not known

Related entities 1. GmR137, : 1 : 1 : 5 entities Detail

Experiments performed 18 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

3 (4,3)D GFT-HNNCABCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

4 (4,3)D GFT-CABCA(CO)NHN

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

5 (4,3)D GFT-HABCAB(CO)NHN

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

6 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

7 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

8 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

9 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

10 3D-CCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

12 3D 1H-13C aliph NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

13 3D 1H-13C arom NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

14 3D HCCH-COSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

15 2D 1H-15N HSQC (NH2 only)

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.26 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
9	GmR137, THiS protein	[U-10% 13C; U-99% 15N]	1.26 (±0.2) mM
10	NaN3	natural abundance	0.02 %
11	DTT	natural abundance	100 mM
12	CaCl2	natural abundance	5 mM
13	NaCl	natural abundance	100 mM
14	MES	natural abundance	20 mM
15	H2O	natural abundance	90 %
16	D2O	[U-100% 2H]	10 %

16 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

17 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

18 2D 1H-15N HSQC (Large SW)

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 1.06 mM, 5% D2O, 0.02% NaN3, 100mM DTT, 5mM CaCl2, 100mM NaCl, 20mM MES, pH 6.5

#	Name	Isotope labeling	Concentration
1	GmR137, THiS protein	[U-100% 13C; U-100% 15N]	1.06 (±0.2) mM
2	NaN3	natural abundance	0.02 %
3	DTT	natural abundance	100 mM
4	CaCl2	natural abundance	5 mM
5	NaCl	natural abundance	100 mM
6	MES	natural abundance	20 mM
7	H2O	natural abundance	90 %
8	D2O	[U-100% 2H]	10 %

NMR combined restraints 7 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15844_2k5p.nef
Input source #2: Coordindates	2k5p.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--------
MNLTVNGKPSTVDGAESLNVTELLSALKVAQAEYVTVELNGEVLEREAFDATTVKDGDAVEFLYFMGGGKLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MNLTVNGKPSTVDGAESLNVTELLSALKVAQAEYVTVELNGEVLEREAFDATTVKDGDAVEFLYFMGGGKLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	78	0	0	100.0

Content subtype: combined_15844_2k5p.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	788		94.9 (chain: A, length: 78)
1	Distance restraints	DYANA/DIANA_distance_constraints_4	OK	1402 (1)	noe	94.9 (chain: A, length: 78)
2	Distance restraints	CNS/XPLOR_distance_constraints_6	OK	689 (1)	noe	92.3 (chain: A, length: 78)
3	Distance restraints	DYANA/DIANA_distance_constraints_5	Warning	64 (1)	hbond	29.5 (chain: A, length: 78)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	38 (38)	.	37.2 (chain: A, length: 78)
2	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	81 (81)	.	76.9 (chain: A, length: 78)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 94.9%
- Total number of assignments
  - ¹H chemical shifts: 400
  - ¹³C chemical shifts: 311
  - ¹⁵N chemical shifts: 77
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	437	400	91.5
¹³C chemical shifts	343	311	90.7
¹⁵N chemical shifts	83	77	92.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	162	152	93.8
¹³C chemical shifts	156	144	92.3
¹⁵N chemical shifts	77	72	93.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	275	248	90.2
¹³C chemical shifts	187	167	89.3
¹⁵N chemical shifts	6	5	83.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	51	49	96.1
¹³C chemical shifts	51	49	96.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	22	62.9
¹³C chemical shifts	35	22	62.9

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_4
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 94.9%
- Total number of restraints: 1393
- Weight of restraints: 1.0 (1393)
- Potential type of restraints: upper-bound-parabolic (1393)
- Range of distance target values: 2.9, 5.0 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_6
  - Status: OK
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 92.3%
  - Total number of restraints: 689
  - Weight of restraints: 1.0 (689)
  - Potential type of restraints: square-well-parabolic (689)
  - Range of distance target values: 2.5, 3.65 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map
  - Saveframe: DYANA/DIANA_distance_constraints_5
    - Status: Warning
    - Experiment type: hbond
    - Sequence coverage of experimental data
      - Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 29.5%
    - Total number of restraints: 64
    - Weight of restraints: 1.0 (64)
    - Potential type of restraints: upper-bound-parabolic (64)
    - Range of distance target values: 1.5, 3.3 (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: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 37.2%
- Total number of restraints: 38
- Total number of restraints per polymer type: 38
- Weight of restraints: 1.0 (38)
- Potential type of restraints: square-well-parabolic (38)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
- Saveframe: DYANA/DIANA_dihedral_3
  - Status: OK
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 78, Sequence coverage: 76.9%
  - Total number of restraints: 81
  - Total number of restraints per polymer type: 81
  - Weight of restraints: 1.0 (81)
  - Potential type of restraints: square-well-parabolic (81)
  - Plot of Phi-Psi angle restraints
  - Dihedral angle restraints per residue
    - Chain_ID: A

Keywords Geobacter metallireducens, GmR137, NESG, NMR, Thiamine Biosynthesis

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Found 1 Document (0.565 seconds)

BMRB: 15844

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. GmR137, : 1 : 1 : 5 entities Detail

Experiments performed 18 experiments Detail

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NMR combined restraints 7 contents Detail