BMRBj - BMREntryMaster

Found 1 Document (0.599 seconds)

BMRB: 18133

7X7S

1H, 13C, 15N backbone and sidechain of human AK1 from Escherichia coli

Authors

Assembly

AK1

Entity

1. AK1 (polymer, Thiol state: all free), 199 monomers, 22046.03 Da Detail

GPLGSMEEKL KKTKIIFVVG GPGSGKGTQC EKIVQKYGYT HLSTGDLLRS EVSSGSARGK KLSEIMEKGQ LVPLETVLDM LRDAMVAKVN TSKGFLIDGY PREVQQGEEF ERRIGQPTLL LYVDAGPETM TQRLLKRGET SGRVDDNEET IKKRLETYYK ATEPVIAFYE KRGIVRKVNA EGSVDSVFSQ VCTHLDALK

Formula weight

22046.03 Da

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 81.3 %, Completeness (bb): 97.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	81.3 % (1879 of 2311)	74.4 % (901 of 1211)	87.4 % (784 of 897)	95.6 % (194 of 203)
Backbone	97.0 % (1145 of 1180)	96.6 % (398 of 412)	96.4 % (555 of 576)	100.0 % (192 of 192)
Sidechain	68.6 % (898 of 1309)	62.6 % (500 of 799)	79.4 % (396 of 499)	18.2 % (2 of 11)
Aromatic	19.3 % (22 of 114)	35.1 % (20 of 57)	3.5 % (2 of 57)
Methyl	84.8 % (190 of 224)	83.0 % (93 of 112)	86.6 % (97 of 112)

1. AK1

GPLGSMEEKL KKTKIIFVVG GPGSGKGTQC EKIVQKYGYT HLSTGDLLRS EVSSGSARGK KLSEIMEKGQ LVPLETVLDM LRDAMVAKVN TSKGFLIDGY PREVQQGEEF ERRIGQPTLL LYVDAGPETM TQRLLKRGET SGRVDDNEET IKKRLETYYK ATEPVIAFYE KRGIVRKVNA EGSVDSVFSQ VCTHLDALK

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -1.3 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -1.3 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

Referencing offset: -1.16 ppm, Outliers: 1 Detail

Release date

2012-06-20

Citation

¹H, ¹³C, ¹⁵N backbone and side-chain resonance assignments of the human adenylate kinase 1 in apo form
Fu, C., Peng, Y., Liao, X., Guo, C., Lin, D.
Biomol. NMR Assign. (2013), 7, 155-158, PubMed 22706932 , DOI 10.1007/s12104-012-9399-5 , Abstract

Related entities 1. AK1, : 1 : 5 : 276 entities Detail

Interaction partners 1. AK1, : 6 interactors Detail

More details for 6 interactors identified by 4 citations

Experiments performed 10 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 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

2 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

3 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

4 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

5 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

6 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

7 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

8 3D 1H-15N TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

9 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

10 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.21

#	Name	Isotope labeling	Type	Concentration
1	AK1	[U-100% 13C; U-100% 15N]		1.0 mM
2	H2O	natural abundance		90 %
3	D2O	natural abundance		10 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr18133_3.str
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

Content subtype: bmr18133_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	2012		99.5 (chain: 1, length: 199)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: 1, Chain length: 199, Sequence coverage: 99.5%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
GPLGSMEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGY
 |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
.PLGSMEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGY

-------110-------120-------130-------140-------150-------160-------170-------180-------190---------
PREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK

Total number of assignments
- ¹H chemical shifts: 1048
- ¹³C chemical shifts: 777
- ¹⁵N chemical shifts: 187

Completeness of assignments

Entity_assemble_ID: 1

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
5	SER	HG	4.762
13	THR	HG1	5.328
24	SER	HG	5.067
28	THR	HG1	4.385
40	THR	HG1	1.325
44	THR	HG1	4.167
76	THR	HG1	4.381
93	LYS	HZ1	6.201
93	LYS	HZ2	6.201
93	LYS	HZ3	6.201
100	TYR	HH	8.824
140	THR	HG1	4.714
153	LYS	HZ1	7.058
153	LYS	HZ2	7.058
153	LYS	HZ3	7.058
183	SER	HG	4.76

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	1211	846	69.9
¹³C chemical shifts	897	777	86.6
¹⁵N chemical shifts	215	187	87.0

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	412	395	95.9
¹³C chemical shifts	398	385	96.7
¹⁵N chemical shifts	192	187	97.4

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	799	451	56.4
¹³C chemical shifts	499	392	78.6
¹⁵N chemical shifts	23	0	0.0

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	117	93	79.5
¹³C chemical shifts	117	95	81.2

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	57	17	29.8
¹³C chemical shifts	57	0	0.0

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: 1