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BMRB: 18299

2LQ9

Solution structure of the K60A mutant of Atox1

Authors

Xi, Z., Shi, C., Lai, C., Tian, C., Liu, Y.

Assembly

K60A mutant of Atox1

Entity

1. K60A mutant of Atox1 (polymer, Thiol state: all free), 68 monomers, 7344.462 Da Detail

MPKHEFSVDM TCGGCAEAVS RVLNKLGGVK YDIDLPNKKV CIESEHSMDT LLATLKKTGA TVSYLGLE

Formula weight

7344.462 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 85.1 %, Completeness (bb): 98.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.1 % (646 of 759)	81.1 % (317 of 391)	87.0 % (261 of 300)	100.0 % (68 of 68)
Backbone	98.8 % (399 of 404)	97.9 % (137 of 140)	99.0 % (196 of 198)	100.0 % (66 of 66)
Sidechain	74.1 % (309 of 417)	71.7 % (180 of 251)	77.4 % (127 of 164)	100.0 % (2 of 2)
Aromatic	8.8 % (3 of 34)	17.6 % (3 of 17)	0.0 % (0 of 17)
Methyl	85.4 % (70 of 82)	85.4 % (35 of 41)	85.4 % (35 of 41)

1. entity

MPKHEFSVDM TCGGCAEAVS RVLNKLGGVK YDIDLPNKKV CIESEHSMDT LLATLKKTGA TVSYLGLE

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
2	sodium phosphate	natural abundance		100 mM
3	DTT	natural abundance		2.0 ~ 2.5 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
6	K60A	[U-100% 15N]		0.4 ~ 0.5 mM
7	sodium phosphate	natural abundance		100 mM
8	DTT	natural abundance		2.0 ~ 2.5 mM
9	H2O	natural abundance		90 %
10	D2O	natural abundance		10 %

Sample #3

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
11	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
12	sodium phosphate	natural abundance		100 mM
13	DTT	natural abundance		2.0 ~ 2.5 mM
14	D2O	natural abundance		100 %

LACS Plot; CA

Referencing offset: -0.52 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.52 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.12 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: -0.02 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LQ9, Strand ID: A Detail

Release date

2013-03-24

Citation

Solution structure of the K60A mutant of Atox1
Xi, Z., Shi, C., Lai, C., Tian, C., Liu, Y.
Not known

Related entities 1. K60A mutant of Atox1, : 1 : 18 : 104 entities Detail

Interaction partners 1. K60A mutant of Atox1, : 4 interactors Detail

More details for 4 interactors identified by 2 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
6	K60A	[U-100% 15N]		0.4 ~ 0.5 mM
7	sodium phosphate	natural abundance		100 mM
8	DTT	natural abundance		2.0 ~ 2.5 mM
9	H2O	natural abundance		90 %
10	D2O	natural abundance		10 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
2	sodium phosphate	natural abundance		100 mM
3	DTT	natural abundance		2.0 ~ 2.5 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
2	sodium phosphate	natural abundance		100 mM
3	DTT	natural abundance		2.0 ~ 2.5 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

4 3D C(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
2	sodium phosphate	natural abundance		100 mM
3	DTT	natural abundance		2.0 ~ 2.5 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

5 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
2	sodium phosphate	natural abundance		100 mM
3	DTT	natural abundance		2.0 ~ 2.5 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

6 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
2	sodium phosphate	natural abundance		100 mM
3	DTT	natural abundance		2.0 ~ 2.5 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

7 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
2	sodium phosphate	natural abundance		100 mM
3	DTT	natural abundance		2.0 ~ 2.5 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

8 3D H(CCO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
2	sodium phosphate	natural abundance		100 mM
3	DTT	natural abundance		2.0 ~ 2.5 mM
4	H2O	natural abundance		90 %
5	D2O	natural abundance		10 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
6	K60A	[U-100% 15N]		0.4 ~ 0.5 mM
7	sodium phosphate	natural abundance		100 mM
8	DTT	natural abundance		2.0 ~ 2.5 mM
9	H2O	natural abundance		90 %
10	D2O	natural abundance		10 %

10 3D 1H-13C NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
11	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
12	sodium phosphate	natural abundance		100 mM
13	DTT	natural abundance		2.0 ~ 2.5 mM
14	D2O	natural abundance		100 %

11 3D HCCH-COSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Type	Concentration
11	K60A	[U-100% 13C; U-100% 15N]		0.4 ~ 0.5 mM
12	sodium phosphate	natural abundance		100 mM
13	DTT	natural abundance		2.0 ~ 2.5 mM
14	D2O	natural abundance		100 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18299_2lq9.nef
Input source #2: Coordindates	2lq9.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--------
MPKHEFSVDMTCGGCAEAVSRVLNKLGGVKYDIDLPNKKVCIESEHSMDTLLATLKKTGATVSYLGLE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MPKHEFSVDMTCGGCAEAVSRVLNKLGGVKYDIDLPNKKVCIESEHSMDTLLATLKKTGATVSYLGLE

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	68	0	0	100.0

Content subtype: combined_18299_2lq9.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	643		100.0 (chain: A, length: 68)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	1089 (1)	noe	95.6 (chain: A, length: 68)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	114 (114)	.	97.1 (chain: A, length: 68)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 68, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 316
  - ¹³C chemical shifts: 259
  - ¹⁵N chemical shifts: 68
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 68, Sequence coverage: 95.6%
- Total number of restraints: 1088
- Weight of restraints: 1.0 (1088)
- Potential type of restraints: square-well-parabolic (1088)
- Range of distance target values: 2.15, 3.9 (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_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 68, Sequence coverage: 97.1%
- Total number of restraints: 114
- Total number of restraints per polymer type: 114
- Weight of restraints: 1.0 (114)
- Potential type of restraints: square-well-parabolic (114)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords K60A Atox1