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Found 1 Document (2.113 seconds)

BMRB: 30374

6BP9

HSPB5 alpha-crystallin domain mutant R120G-ACD

Authors

Rajagopal, P., Klevit, R.E.

Assembly

Alpha-crystallin B chain

Entity

1. Alpha-crystallin B chain (polymer, Thiol state: not present), 89 monomers, 10081.22 × 2 Da Detail

GLSEMRLEKD RFSVNLDVKH FSPEELKVKV LGDVIEVHGK HEERQDEHGF ISREFHGKYR IPADVDPLTI TSSLSSDGVL TVNGPRKQV

Total weight

20162.44 Da

Max. entity weight

10081.22 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 85.0 %, Completeness (bb): 97.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.0 % (885 of 1041)	76.5 % (417 of 545)	93.1 % (379 of 407)	100.0 % (89 of 89)
Backbone	97.0 % (510 of 526)	97.8 % (177 of 181)	95.8 % (249 of 260)	98.8 % (84 of 85)
Sidechain	75.7 % (452 of 597)	65.9 % (240 of 364)	90.8 % (208 of 229)	100.0 % (4 of 4)
Aromatic	83.8 % (57 of 68)	94.1 % (32 of 34)	73.5 % (25 of 34)
Methyl	95.8 % (92 of 96)	97.9 % (47 of 48)	93.8 % (45 of 48)

1. entity 1

GLSEMRLEKD RFSVNLDVKH FSPEELKVKV LGDVIEVHGK HEERQDEHGF ISREFHGKYR IPADVDPLTI TSSLSSDGVL TVNGPRKQV

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5, Details 1 mM [U-13C; U-15N] HSPB5 mutant R120G-ACD, 50 mM no label sodium phosphate, 100 mM no label sodium chloride, 100 uM no label EDTA, 1 mM no label PMSF, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HSPB5 mutant R120G-ACD	[U-13C; U-15N]	1 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	EDTA	natural abundance	100 uM
5	PMSF	natural abundance	1 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5, Details 1 mM [U-13C; U-15N; 50%-2H] HSPB5 mutant R120G-ACD, 50 mM no label sodium phosphate, 100 mM no label sodium chloride, 100 uM no label EDTA, 1 mM no label PMSF, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	HSPB5 mutant R120G-ACD	[U-13C; U-15N; 50%-2H]	1 mM
7	sodium phosphate	natural abundance	50 mM
8	sodium chloride	natural abundance	100 mM
9	EDTA	natural abundance	100 uM
10	PMSF	natural abundance	1 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5, Details 1 mM [U-13C; U-15N; U-2H] HSPB5 mutant R120G-ACD, 50 mM no label sodium phosphate, 100 mM no label sodium chloride, 100 uM no label EDTA, 1 mM no label PMSF, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
11	HSPB5 mutant R120G-ACD	[U-13C; U-15N; U-2H]	1 mM
12	sodium phosphate	natural abundance	50 mM
13	sodium chloride	natural abundance	100 mM
14	EDTA	natural abundance	100 uM
15	PMSF	natural abundance	1 mM

LACS Plot; CA

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

Referencing offset: 0.45 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: 0.45 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.13 ppm, Outliers: 3 Detail

LACS Plot; CO

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

Referencing offset: 0.66 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 8 models in PDB: 6BP9, Strand ID: A, B Detail

Release date

2018-01-08

Citation

HSPB5 alpha-crystallin domain mutant R120G-ACD
Rajagopal, P., Klevit, R.E.

Related entities 1. Alpha-crystallin B chain, : 1 : 15 : 188 entities Detail

Interaction partners 1. Alpha-crystallin B chain, : 17 interactors Detail

More details for 17 interactors identified by 10 citations

Experiments performed 8 experiments Detail

1 3D NOESY

Instrument

Varian UNITYPLUS - 900 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5, Details 1 mM [U-13C; U-15N] HSPB5 mutant R120G-ACD, 50 mM no label sodium phosphate, 100 mM no label sodium chloride, 100 uM no label EDTA, 1 mM no label PMSF, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	HSPB5 mutant R120G-ACD	[U-13C; U-15N]	1 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	EDTA	natural abundance	100 uM
5	PMSF	natural abundance	1 mM

2 3D HNCA

Instrument

Varian UNITYPLUS - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5, Details 1 mM [U-13C; U-15N; 50%-2H] HSPB5 mutant R120G-ACD, 50 mM no label sodium phosphate, 100 mM no label sodium chloride, 100 uM no label EDTA, 1 mM no label PMSF, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
6	HSPB5 mutant R120G-ACD	[U-13C; U-15N; 50%-2H]	1 mM
7	sodium phosphate	natural abundance	50 mM
8	sodium chloride	natural abundance	100 mM
9	EDTA	natural abundance	100 uM
10	PMSF	natural abundance	1 mM

3 3D HNCA

Instrument

Varian UNITYPLUS - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5, Details 1 mM [U-13C; U-15N; U-2H] HSPB5 mutant R120G-ACD, 50 mM no label sodium phosphate, 100 mM no label sodium chloride, 100 uM no label EDTA, 1 mM no label PMSF, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
11	HSPB5 mutant R120G-ACD	[U-13C; U-15N; U-2H]	1 mM
12	sodium phosphate	natural abundance	50 mM
13	sodium chloride	natural abundance	100 mM
14	EDTA	natural abundance	100 uM
15	PMSF	natural abundance	1 mM

4 3D HNCO

Instrument

Varian UNITYPLUS - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HSPB5 mutant R120G-ACD	[U-13C; U-15N]	1 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	EDTA	natural abundance	100 uM
5	PMSF	natural abundance	1 mM

5 3D HNCACB

Instrument

Varian UNITYPLUS - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
11	HSPB5 mutant R120G-ACD	[U-13C; U-15N; U-2H]	1 mM
12	sodium phosphate	natural abundance	50 mM
13	sodium chloride	natural abundance	100 mM
14	EDTA	natural abundance	100 uM
15	PMSF	natural abundance	1 mM

6 3D HN(COCA)CB

Instrument

Varian UNITYPLUS - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
11	HSPB5 mutant R120G-ACD	[U-13C; U-15N; U-2H]	1 mM
12	sodium phosphate	natural abundance	50 mM
13	sodium chloride	natural abundance	100 mM
14	EDTA	natural abundance	100 uM
15	PMSF	natural abundance	1 mM

7 3D HN(CO)CA

Instrument

Varian UNITYPLUS - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
11	HSPB5 mutant R120G-ACD	[U-13C; U-15N; U-2H]	1 mM
12	sodium phosphate	natural abundance	50 mM
13	sodium chloride	natural abundance	100 mM
14	EDTA	natural abundance	100 uM
15	PMSF	natural abundance	1 mM

8 3D HCCH-TOCSY

Instrument

Varian UNITYPLUS - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	HSPB5 mutant R120G-ACD	[U-13C; U-15N]	1 mM
2	sodium phosphate	natural abundance	50 mM
3	sodium chloride	natural abundance	100 mM
4	EDTA	natural abundance	100 uM
5	PMSF	natural abundance	1 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_30374_6bp9.nef
Input source #2: Coordindates	6bp9.cif
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

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

-----70--------80--------90-------100-------110-------120-------130-------140-------150--
GLSEMRLEKDRFSVNLDVKHFSPEELKVKVLGDVIEVHGKHEERQDEHGFISREFHGKYRIPADVDPLTITSSLSSDGVLTVNGPRKQV
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GLSEMRLEKDRFSVNLDVKHFSPEELKVKVLGDVIEVHGKHEERQDEHGFISREFHGKYRIPADVDPLTITSSLSSDGVLTVNGPRKQV
--------10--------20--------30--------40--------50--------60--------70--------80---------

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

-----70--------80--------90-------100-------110-------120-------130-------140-------150--
GLSEMRLEKDRFSVNLDVKHFSPEELKVKVLGDVIEVHGKHEERQDEHGFISREFHGKYRIPADVDPLTITSSLSSDGVLTVNGPRKQV
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GLSEMRLEKDRFSVNLDVKHFSPEELKVKVLGDVIEVHGKHEERQDEHGFISREFHGKYRIPADVDPLTITSSLSSDGVLTVNGPRKQV
--------10--------20--------30--------40--------50--------60--------70--------80---------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	89	0	0	100.0
B	B	89	0	0	100.0

Content subtype: combined_30374_6bp9.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	871		100.0 (chain: A, length: 89)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	1780 (1)	noe	95.5 (chain: B, length: 89)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 89, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 398
  - ¹³C chemical shifts: 375
  - ¹⁵N chemical shifts: 98
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
83	HIS	ND1	206.1
83	HIS	NE2	176.8
101	HIS	ND1	218.1
101	HIS	NE2	174.8
104	HIS	ND1	185.1
104	HIS	NE2	175.2
111	HIS	ND1	210.8
111	HIS	NE2	177.6
119	HIS	ND1	199.47
119	HIS	NE2	176.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	545	398	73.0
¹³C chemical shifts	407	375	92.1
¹⁵N chemical shifts	95	88	92.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	181	173	95.6
¹³C chemical shifts	178	169	94.9
¹⁵N chemical shifts	85	84	98.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	364	225	61.8
¹³C chemical shifts	229	206	90.0
¹⁵N chemical shifts	10	4	40.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	49	47	95.9
¹³C chemical shifts	49	44	89.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	34	32	94.1
¹³C chemical shifts	34	25	73.5

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 89, Sequence coverage: 95.5%
- Total number of restraints: 1762
- Weight of restraints: 1.0 (1762)
- Potential type of restraints: upper-bound-parabolic (1762)
- Range of distance target values: 1.8, 6.0 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
    None
  - Chain_ID: B
- Distance restraints on contact map

Keywords CHAPERONE, cataract-causing heat shock protein alpha-crystallin B Chain beta sandwich

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Found 1 Document (2.113 seconds)

BMRB: 30374

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Alpha-crystallin B chain, : 1 : 15 : 188 entities Detail

Interaction partners 1. Alpha-crystallin B chain, : 17 interactors Detail

Experiments performed 8 experiments Detail

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NMR combined restraints 3 contents Detail