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Found 1 Document (1.775 seconds)

BMRB: 4827

1GD3

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

Authors

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

Assembly

cystatin A

Entity

1. cystatin A (polymer, Thiol state: not present), 97 monomers, 10857.11 Da Detail

IPGGLSEAKP ATPEIQEIVD KVKPQLEEKT NETYGKLEAV QYKTQVVAGT NYYIKVRAGD NKYLHLKVFK SLPGQNEDLV LTGYQVDKNK DDELTGF

Formula weight

10857.11 Da

Source organism

Homo sapiens

Exptl. method

NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.0 %, Completeness: 80.7 %, Completeness (bb): 96.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.7 % (930 of 1152)	91.4 % (551 of 603)	62.3 % (278 of 446)	98.1 % (101 of 103)
Backbone	96.7 % (553 of 572)	96.4 % (190 of 197)	96.5 % (273 of 283)	97.8 % (90 of 92)
Sidechain	69.5 % (465 of 669)	88.9 % (361 of 406)	36.9 % (93 of 252)	100.0 % (11 of 11)
Aromatic	47.2 % (34 of 72)	94.4 % (34 of 36)	0.0 % (0 of 36)
Methyl	50.9 % (57 of 112)	89.3 % (50 of 56)	12.5 % (7 of 56)

1. cystain A

IPGGLSEAKP ATPEIQEIVD KVKPQLEEKT 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
¹H	DSS	methyl protons	0.0 ppm	internal	direct	1.0
¹³C	dioxane	carbon	67.8 ppm	external	direct	0.0
¹⁵N	NH4Cl	amine nitrogen	24.93 ppm	external	direct	0.0

Referencing offset: 1.57 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: 1.57 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 1.92 ppm, Outliers: 5 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

Related entities 1. cystatin A, : 1 : 2 : 12 : 1 : 60 entities Detail

Interaction partners 1. cystatin A, : 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	bmr4827_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: bmr4827_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	shift_set_wt	Warning	1028		99.0 (chain: 1, length: 97)
1	Chemical shift references	chemical_shift_reference	Warning	3		No information

Assigned chemical shifts

Saveframe: shift_set_wt
- 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: 274
  - ¹H chemical shifts: 652
  - ¹⁵N chemical shifts: 102
- 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	446	274	61.4
¹H chemical shifts	603	552	91.5
¹⁵N chemical shifts	104	102	98.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	194	186	95.9
¹H chemical shifts	197	192	97.5
¹⁵N chemical shifts	92	91	98.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	252	88	34.9
¹H chemical shifts	406	360	88.7
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	50	89.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	36	0	0.0
¹H chemical shifts	36	34	94.4

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

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Found 1 Document (1.775 seconds)

BMRB: 4827

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. cystatin A, : 1 : 2 : 12 : 1 : 60 entities Detail

Interaction partners 1. cystatin A, : 17 interactors Detail

Experiments performed 9 experiments Detail

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Chemical shift validation 3 contents Detail