BMRBj - BMREntryMaster

Found 1 Document (2.034 seconds)

BMRB: 4828

1GD4

Structural comparison between WT and P25S human cystatin A by NMR spectroscopy. Does this mutation affect the alpha-helix conformation? -- Part II P25S

Authors

Shimba, N., Kariya, E., Tate, S., Kaji, H., Kainosho, M.

Assembly

cystatin A P25S

Entity

1. cystatin A P25S (polymer, Thiol state: not present), 97 monomers, 10847.07 Da Detail

IPGGLSEAKP ATPEIQEIVD KVKSQLEEKT NETYGKLEAV QYKTQVVAGT NYYIKVRAGD NKYLHLKVFK SLPGQNEDLV LTGYQVDKNK DDELTGF

Formula weight

10847.07 Da

Source organism

Homo sapiens

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 82.0 %, Completeness (bb): 97.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.0 % (941 of 1148)	91.7 % (550 of 600)	64.9 % (288 of 444)	99.0 % (103 of 104)
Backbone	97.7 % (561 of 574)	97.5 % (193 of 198)	97.5 % (276 of 283)	98.9 % (92 of 93)
Sidechain	70.4 % (467 of 663)	88.6 % (356 of 402)	40.0 % (100 of 250)	100.0 % (11 of 11)
Aromatic	44.4 % (32 of 72)	88.9 % (32 of 36)	0.0 % (0 of 36)
Methyl	52.7 % (59 of 112)	89.3 % (50 of 56)	16.1 % (9 of 56)

1. cystain A

IPGGLSEAKP ATPEIQEIVD KVKSQLEEKT NETYGKLEAV QYKTQVVAGT NYYIKVRAGD NKYLHLKVFK SLPGQNEDLV LTGYQVDKNK DDELTGF

Show sample condition

Sample #1

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	cystain A	[U-13C; U-15N]		1.4 mM

Sample #2

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	cystain A	[U-15N]		1.4 mM

Sample #3

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	cystain A			1.4 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	carbon	67.8 ppm	external	direct	0.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	NH4Cl	amine nitrogen	24.93 ppm	external	direct	0.0

Referencing offset: 1.52 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	carbon	67.8 ppm	external	direct	0.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	NH4Cl	amine nitrogen	24.93 ppm	external	direct	0.0

Referencing offset: 1.52 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	carbon	67.8 ppm	external	direct	0.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	NH4Cl	amine nitrogen	24.93 ppm	external	direct	0.0

Referencing offset: -0.08 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹³C	dioxane	carbon	67.8 ppm	external	direct	0.0
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹⁵N	NH4Cl	amine nitrogen	24.93 ppm	external	direct	0.0

Referencing offset: 1.84 ppm, Outliers: 4 Detail

Release date

2002-04-07

Citation

Structural comparison between WT and P25S human cystatin A by NMR spectroscopy. Does this mutation affect the alpha-helix conformation?
Shimba, N., Kariya, E., Tate, S., Kaji, H., Kainosho, M.
J. Struct. Func. Genomics. (2001), 1, 26-42, PubMed , DOI:

Related entities 1. cystatin A P25S, : 1 : 3 : 70 entities Detail

Interaction partners 1. cystatin A P25S, : 17 interactors Detail

More details for 17 interactors identified by 11 citations

Experiments performed 9 experiments Detail

1 1H-15N HSQC

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	cystain A	[U-13C; U-15N]		1.4 mM

Sample #2

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	cystain A	[U-15N]		1.4 mM

Sample #3

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	cystain A			1.4 mM

2 1H-1H HOHAHA

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	cystain A	[U-13C; U-15N]		1.4 mM

Sample #2

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	cystain A	[U-15N]		1.4 mM

Sample #3

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	cystain A			1.4 mM

3 HNCO

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	cystain A	[U-13C; U-15N]		1.4 mM

Sample #2

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	cystain A	[U-15N]		1.4 mM

Sample #3

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	cystain A			1.4 mM

4 HNCA

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	cystain A	[U-13C; U-15N]		1.4 mM

Sample #2

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	cystain A	[U-15N]		1.4 mM

Sample #3

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	cystain A			1.4 mM

5 CBCA(CO)NH

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	cystain A	[U-13C; U-15N]		1.4 mM

Sample #2

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	cystain A	[U-15N]		1.4 mM

Sample #3

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	cystain A			1.4 mM

6 CBCANH

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	cystain A	[U-13C; U-15N]		1.4 mM

Sample #2

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	cystain A	[U-15N]		1.4 mM

Sample #3

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	cystain A			1.4 mM

7 HBHA(CO)NH

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	cystain A	[U-13C; U-15N]		1.4 mM

Sample #2

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	cystain A	[U-15N]		1.4 mM

Sample #3

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	cystain A			1.4 mM

8 HCCH-TOCSY

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	cystain A	[U-13C; U-15N]		1.4 mM

Sample #2

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	cystain A	[U-15N]		1.4 mM

Sample #3

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	cystain A			1.4 mM

9 HCCH-COSY

Instrument

#1 Model Bruker DRX (500 MHz)

#2 Model Bruker DRX (800 MHz)

Sample #1

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
1	cystain A	[U-13C; U-15N]		1.4 mM

Sample #2

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
2	cystain A	[U-15N]		1.4 mM

Sample #3

Temperature 310 (±0.5) K, pH 4.0 (±0.2)

#	Name	Isotope labeling	Type	Concentration
3	cystain A			1.4 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr4828_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: bmr4828_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_P25S	Warning	1020		99.0 (chain: 1, length: 97)
1	Chemical shift references	chemical_shift_reference	Warning	3		No information

Assigned chemical shifts

Saveframe: shift_set_P25S
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 97, Sequence coverage: 99.0%
- Total number of assignments
  - ¹³C chemical shifts: 275
  - ¹H chemical shifts: 642
  - ¹⁵N chemical shifts: 103
- Completeness of assignments
  - Entity_assemble_ID: 1
- Peptide bond of PRO
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	444	275	61.9
¹H chemical shifts	600	546	91.0
¹⁵N chemical shifts	105	103	98.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	194	187	96.4
¹H chemical shifts	198	193	97.5
¹⁵N chemical shifts	93	92	98.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	250	88	35.2
¹H chemical shifts	402	353	87.8
¹⁵N chemical shifts	12	11	91.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	56	5	8.9
¹H chemical shifts	56	48	85.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	36	0	0.0
¹H chemical shifts	36	36	100.0

Keywords alpha-helix deformation, cystatin A P25S, NMR structure, P25S cystatin A

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Found 1 Document (2.034 seconds)

BMRB: 4828

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. cystatin A P25S, : 1 : 3 : 70 entities Detail

Interaction partners 1. cystatin A P25S, : 17 interactors Detail

Experiments performed 9 experiments Detail

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Chemical shift validation 3 contents Detail