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BMRB: 6855

2O2O

Sequence specific assignment of SH3 domain B from human CIN85 protein

Authors

Ababou, A., Ladbury, J.E., Pfuhl, M.

Assembly

CIN85 B domain

Entity

1. CIN85 B domain (polymer, Thiol state: all free), 92 monomers, 10486.49 Da Detail

SMTGGQQMGT NKRGERRRRR CQVAFSYLPQ NDDELELKVG DIIEVVGEVE EGWWEGVLNG KTGMFPSNFI KELSGESDEL GISQLEHHHH HH

Formula weight

10486.49 Da

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 78.3 %, Completeness: 63.3 %, Completeness (bb): 65.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	63.3 % (673 of 1063)	66.5 % (371 of 558)	55.9 % (226 of 404)	75.2 % (76 of 101)
Backbone	65.7 % (360 of 548)	76.3 % (148 of 194)	53.8 % (142 of 264)	77.8 % (70 of 90)
Sidechain	63.4 % (377 of 595)	61.3 % (223 of 364)	67.3 % (148 of 220)	54.5 % (6 of 11)
Aromatic	58.1 % (50 of 86)	58.1 % (25 of 43)	56.1 % (23 of 41)	100.0 % (2 of 2)
Methyl	78.9 % (60 of 76)	71.1 % (27 of 38)	86.8 % (33 of 38)

1. CIN85 B

SMTGGQQMGT NKRGERRRRR CQVAFSYLPQ NDDELELKVG DIIEVVGEVE EGWWEGVLNG KTGMFPSNFI KELSGESDEL GISQLEHHHH HH

Show sample condition

Sample #1

Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	CIN85 B domain	[U-15N]	protein	1 (±0.15) mM
2	PO4	no	buffer	20 mM
3	NaCl	no	salt	100 mM
4	EDTA	no	chelating agent	1 mM
5	DTT	no	reducing agent	2 mM
6	NaN3	no	antimicrobial agent	0.01 %

Sample #2

Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

LACS Plot; CA

Referencing offset: -0.43 ppm, Outliers: 3 Detail

LACS Plot; CB

Referencing offset: -0.43 ppm, Outliers: 3 Detail

LACS Plot; HA

Referencing offset: 0.02 ppm, Outliers: 1 Detail

Release date

2005-10-19

Citation

Sequence specific assignment of SH3 domain B from human CIN85 protein
Ababou, A., Ladbury, J.E., Pfuhl, M.

Related entities 1. CIN85 B domain, : 1 : 6 : 7 entities Detail

Interaction partners 1. CIN85 B domain, : 17 interactors Detail

More details for 17 interactors identified by 6 citations

Experiments performed 14 experiments Detail

1 2D_1H-15N_HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	CIN85 B domain	[U-15N]	protein	1 (±0.15) mM
2	PO4	no	buffer	20 mM
3	NaCl	no	salt	100 mM
4	EDTA	no	chelating agent	1 mM
5	DTT	no	reducing agent	2 mM
6	NaN3	no	antimicrobial agent	0.01 %

2 3D_1H-1H-15N_TOCSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	CIN85 B domain	[U-15N]	protein	1 (±0.15) mM
2	PO4	no	buffer	20 mM
3	NaCl	no	salt	100 mM
4	EDTA	no	chelating agent	1 mM
5	DTT	no	reducing agent	2 mM
6	NaN3	no	antimicrobial agent	0.01 %

3 3D_1H-1H-15N_NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
1	CIN85 B domain	[U-15N]	protein	1 (±0.15) mM
2	PO4	no	buffer	20 mM
3	NaCl	no	salt	100 mM
4	EDTA	no	chelating agent	1 mM
5	DTT	no	reducing agent	2 mM
6	NaN3	no	antimicrobial agent	0.01 %

4 2D_1H-13C_HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

5 3D_CBCANH

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

6 3D_CBCA(CO)NH

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

7 3D_HBHACBCANH

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

8 3D_HBHACBCA(CO)NH

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

9 3D_1H-13C-1H_HCCH-COSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

10 3D_1H-13C-1H_HCCH-TOCSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

11 3D_13C-1H-1H_NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

12 3D_HNCO

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

13 3D_13C-1H-1H_TOCSY_Aromatics

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

14 3D_13C-1H-1H_NOESY_Aromatics

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Temperature 298 (±0.2) K, pH 6.3 (±0.1)

#	Name	Isotope labeling	Type	Concentration
7	CIN85 B domain	[U-15N; U-13C]	protein
8	PO4	no	buffer	20 mM
9	NaCl	no	salt	100 mM
10	EDTA	no	chelating agent	1 mM
11	DTT	no	reducing agent	2 mM
12	NaN3	no	antimicrobial agent	0.01 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr6855_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: bmr6855_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	chem_shift_list_1	Warning	723		78.3 (chain: 1, length: 92)
1	Chemical shift references	chemical_shift_referencing	OK	3		No information

Assigned chemical shifts

Saveframe: chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 92, Sequence coverage: 78.3%
- Total number of assignments
  - ¹H chemical shifts: 429
  - ¹³C chemical shifts: 218
  - ¹⁵N chemical shifts: 76
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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