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BMRB: 25510

2N00

NMR Solution structure of AIM2 PYD from Mus musculus

Authors

Hou, X., Niu, X.

Assembly

AIM2 PYD from Mus musculus

Entity

1. AIM2 PYD from Mus musculus (polymer, Thiol state: not present), 95 monomers, 10947.42 Da Detail

MESEYREMLL LTGLDHITEE ELKRFKYFAL TEFQIARSTL DVADRTELAD HLIQSAGAAS AVTKAINIFQ KLNYMHIANA LEEKKKEAER KLMTN

Formula weight

10947.42 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 83.4 %, Completeness (bb): 96.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.4 % (946 of 1134)	80.6 % (475 of 589)	85.3 % (378 of 443)	91.2 % (93 of 102)
Backbone	96.3 % (549 of 570)	99.5 % (191 of 192)	93.6 % (265 of 283)	97.9 % (93 of 95)
Sidechain	74.1 % (487 of 657)	71.5 % (284 of 397)	80.2 % (203 of 253)	0.0 % (0 of 7)
Aromatic	60.5 % (46 of 76)	68.4 % (26 of 38)	52.6 % (20 of 38)
Methyl	82.2 % (97 of 118)	84.7 % (50 of 59)	79.7 % (47 of 59)

1. entity

MESEYREMLL LTGLDHITEE ELKRFKYFAL TEFQIARSTL DVADRTELAD HLIQSAGAAS AVTKAINIFQ KLNYMHIANA LEEKKKEAER KLMTN

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.5 mM
2	NaAc/HAc	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2N00, Strand ID: A Detail

Release date

2015-04-20

Citation

The NMR solution structure of AIM2 PYD domain from Mus musculus reveals a distinct α2-α3 helix conformation from its human homologues
Hou, X., Niu, X.
Biochem. Biophys. Res. Commun. (2015), 461, 396-400, PubMed 25888795 , DOI 10.1016/j.bbrc.2015.04.046 , Abstract

Related entities 1. AIM2 PYD from Mus musculus, : 1 : 2 : 45 entities Detail

Interaction partners 1. AIM2 PYD from Mus musculus, : 4 interactors Detail

More details for 4 interactors identified by 3 citations

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.5 mM
2	NaAc/HAc	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

2 3D CBCA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.5 mM
2	NaAc/HAc	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

3 3D HNCACB

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.5 mM
2	NaAc/HAc	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

4 3D HNCO

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.5 mM
2	NaAc/HAc	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

5 3D H(CCO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.5 mM
2	NaAc/HAc	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

6 3D HCCH-COSY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.5 mM
2	NaAc/HAc	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

7 3D C(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.5 mM
2	NaAc/HAc	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

8 3D 1H-15N NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.0

#	Name	Isotope labeling	Type	Concentration
1	entity	[U-100% 13C; U-100% 15N]		0.5 mM
2	NaAc/HAc	natural abundance		20 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25510_2n00.nef
Input source #2: Coordindates	2n00.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

--------10--------20--------30--------40--------50--------60--------70--------80--------90-----
MESEYREMLLLTGLDHITEEELKRFKYFALTEFQIARSTLDVADRTELADHLIQSAGAASAVTKAINIFQKLNYMHIANALEEKKKEAERKLMTN
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MESEYREMLLLTGLDHITEEELKRFKYFALTEFQIARSTLDVADRTELADHLIQSAGAASAVTKAINIFQKLNYMHIANALEEKKKEAERKLMTN

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	95	0	0	100.0

Content subtype: combined_25510_2n00.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	961		100.0 (chain: A, length: 95)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1718 (1)	noe	100.0 (chain: A, length: 95)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	186 (186)	.	100.0 (chain: A, length: 95)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 95, Sequence coverage: 100.0%

--------10--------20--------30--------40--------50--------60--------70--------80--------90-----
MESEYREMLLLTGLDHITEEELKRFKYFALTEFQIARSTLDVADRTELADHLIQSAGAASAVTKAINIFQKLNYMHIANALEEKKKEAERKLMTN
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MESEYREMLLLTGLDHITEEELKRFKYFALTEFQIARSTLDVADRTELADHLIQSAGAASAVTKAINIFQKLNYMHIANALEEKKKEAERKLMTN

Total number of assignments
- ¹H chemical shifts: 489
- ¹³C chemical shifts: 378
- ¹⁵N chemical shifts: 94

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
23	LYS	HZ1	8.073
23	LYS	HZ2	8.073
23	LYS	HZ3	8.073
26	LYS	HZ1	8.559
26	LYS	HZ2	8.559
26	LYS	HZ3	8.559
37	ARG	HH11	6.448
37	ARG	HH12	6.718
46	THR	HG1	1.944
64	LYS	HZ1	7.03
64	LYS	HZ2	7.03
64	LYS	HZ3	7.03
84	LYS	HZ1	7.608
84	LYS	HZ2	7.608
84	LYS	HZ3	7.608
86	LYS	HZ1	8.22
86	LYS	HZ2	8.22
86	LYS	HZ3	8.22
91	LYS	HZ1	7.5
91	LYS	HZ2	7.5
91	LYS	HZ3	7.5

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	589	467	79.3
¹³C chemical shifts	443	378	85.3
¹⁵N chemical shifts	107	94	87.9

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	192	190	99.0
¹³C chemical shifts	190	175	92.1
¹⁵N chemical shifts	95	93	97.9

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	397	277	69.8
¹³C chemical shifts	253	203	80.2
¹⁵N chemical shifts	12	1	8.3

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	63	50	79.4
¹³C chemical shifts	63	47	74.6

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	38	26	68.4
¹³C chemical shifts	38	20	52.6

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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 95, Sequence coverage: 100.0%
- Total number of restraints: 1715
- Weight of restraints: 1.0 (1715)
- Potential type of restraints: square-well-parabolic (1715)
- Range of distance target values: 1.15, 2.75 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 95, Sequence coverage: 100.0%
- Total number of restraints: 186
- Total number of restraints per polymer type: 186
- Weight of restraints: 1.0 (186)
- Potential type of restraints: square-well-parabolic (186)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords AIM2, PYD