BMRBj - BMREntryMaster

Found 1 Document (0.755 seconds)

BMRB: 26991

5YAM

Full atom 1H, 13C, and 15N Chemical Shift Assignments for Mouse CCL5

Authors

Chen, S., Chen, Y., Lee, Y., Sue, S.

Assembly

Mouse CCL5 dimer

Entity

1. Mouse CCL5 dimer (polymer, Thiol state: all disulfide bound), 69 monomers, 8007.119 × 2 Da Detail

MSPYGSDTTP CCFAYLSLAL PRAHVKEYFY TSSKCSNLAV VFVTRRNRQV CANPEKKWVQ EYINYLEMS

Total weight

16014.238 Da

Max. entity weight

8007.119 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS11:SG	1:CYS35:SG
2	disulfide	sing	1:CYS12:SG	1:CYS51:SG

Source organism

Mus musculus

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 87.4 %, Completeness (bb): 98.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.4 % (719 of 823)	83.6 % (357 of 427)	89.8 % (291 of 324)	98.6 % (71 of 72)
Backbone	98.5 % (400 of 406)	98.5 % (133 of 135)	98.5 % (203 of 206)	98.5 % (64 of 65)
Sidechain	79.8 % (387 of 485)	76.7 % (224 of 292)	83.9 % (156 of 186)	100.0 % (7 of 7)
Aromatic	60.6 % (57 of 94)	46.8 % (22 of 47)	73.9 % (34 of 46)	100.0 % (1 of 1)
Methyl	83.3 % (55 of 66)	84.8 % (28 of 33)	81.8 % (27 of 33)

1. Chemokine CCL5

MSPYGSDTTP CCFAYLSLAL PRAHVKEYFY TSSKCSNLAV VFVTRRNRQV CANPEKKWVQ EYINYLEMS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
1	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
2	Sodium acetate	natural abundance	25 mM
3	NaCl	natural abundance	150 mM

Sample #2

Solvent system 100% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
4	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
5	Sodium acetate	natural abundance	25 mM
6	NaCl	natural abundance	150 mM

LACS Plot; CA

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

Referencing offset: 0.03 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: 0.03 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.01 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.2 ppm, Outliers: 3 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5YAM, Strand ID: A, B Detail

Release date

2017-01-05

Citation

The structure commonality between human and mouse CCL5
Chen, S., Sue, S., Lee, Y., Chen, Y.
Not known

Related entities 1. Mouse CCL5 dimer, : 1 : 4 : 264 entities Detail

Interaction partners 1. Mouse CCL5 dimer, : 4 interactors Detail

More details for 4 interactors identified by 1 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
1	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
2	Sodium acetate	natural abundance	25 mM
3	NaCl	natural abundance	150 mM

2 3D HNCO

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
1	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
2	Sodium acetate	natural abundance	25 mM
3	NaCl	natural abundance	150 mM

3 3D HNCA

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
1	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
2	Sodium acetate	natural abundance	25 mM
3	NaCl	natural abundance	150 mM

4 3D HNCACB

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
1	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
2	Sodium acetate	natural abundance	25 mM
3	NaCl	natural abundance	150 mM

5 3D HN(CO)CA

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
1	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
2	Sodium acetate	natural abundance	25 mM
3	NaCl	natural abundance	150 mM

6 3D CBCA(CO)NH

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
1	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
2	Sodium acetate	natural abundance	25 mM
3	NaCl	natural abundance	150 mM

7 3D HCCH-COSY

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
4	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
5	Sodium acetate	natural abundance	25 mM
6	NaCl	natural abundance	150 mM

8 3D H(CCO)NH

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
1	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
2	Sodium acetate	natural abundance	25 mM
3	NaCl	natural abundance	150 mM

9 3D C(CO)NH

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
1	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
2	Sodium acetate	natural abundance	25 mM
3	NaCl	natural abundance	150 mM

10 3D HBHA(CO)NH

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
1	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
2	Sodium acetate	natural abundance	25 mM
3	NaCl	natural abundance	150 mM

11 3D HCCH-TOCSY

Instrument

Bruker Avance - 850 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 Pa, Temperature 298 K, pH 3.2, Details 25mM Sodium acetate, 150mM NaCl, pH3.2

#	Name	Isotope labeling	Concentration
4	Chemokine CCL5	[U-99% 13C; U-99% 15N]	0.5 mM
5	Sodium acetate	natural abundance	25 mM
6	NaCl	natural abundance	150 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr26991_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:11:CYS:SG	1:35:CYS:SG	oxidized, CA 51.122, CB 41.014 ppm	oxidized, CA 55.287, CB 38.666 ppm	n/a
1:12:CYS:SG	1:51:CYS:SG	oxidized, CA 55.014, CB 44.404 ppm	oxidized, CA 58.401, CB 47.893 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr26991_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	773		100.0 (chain: 1, length: 69)
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: 69, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 410
  - ¹³C chemical shifts: 288
  - ¹⁵N chemical shifts: 75
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	427	354	82.9
¹³C chemical shifts	324	288	88.9
¹⁵N chemical shifts	76	75	98.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	135	133	98.5
¹³C chemical shifts	138	133	96.4
¹⁵N chemical shifts	65	64	98.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	292	221	75.7
¹³C chemical shifts	186	155	83.3
¹⁵N chemical shifts	11	11	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	47	22	46.8
¹³C chemical shifts	46	34	73.9
¹⁵N chemical shifts	1	1	100.0

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Found 1 Document (0.755 seconds)

BMRB: 26991

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Mouse CCL5 dimer, : 1 : 4 : 264 entities Detail

Interaction partners 1. Mouse CCL5 dimer, : 4 interactors Detail

Experiments performed 11 experiments Detail

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Chemical shift validation 3 contents Detail