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BMRB: 16592

2KQ8

Solution NMR structure of a domain from BT9727_4915 from Bacillus thuringiensis, Northeast Structural Genomics Consortium Target BuR95A

Authors

He, Y., Mills, J.L., Wu, Y., Eletsky, A., Wang, H., Ciccosanti, C., Hamilton, K., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Szyperski, T.

Assembly

BT9727 4915

Entity

1. BT9727 4915 (polymer, Thiol state: not present), 70 monomers, 7881.646 Da Detail

MIGDYYINAS ALNVRSGEGT NYRIIGALPQ GQKVQVISEN SGWSKINYNG QTGYIGTRYL SKLEHHHHHH

Formula weight

7881.646 Da

Source organism

Bacillus thuringiensis

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 74.3 %, Completeness: 61.7 %, Completeness (bb): 61.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	61.7 % (499 of 809)	65.9 % (276 of 419)	53.5 % (166 of 310)	71.2 % (57 of 80)
Backbone	61.0 % (255 of 418)	70.9 % (105 of 148)	49.8 % (100 of 201)	72.5 % (50 of 69)
Sidechain	63.3 % (286 of 452)	63.1 % (171 of 271)	63.5 % (108 of 170)	63.6 % (7 of 11)
Aromatic	52.4 % (44 of 84)	52.4 % (22 of 42)	51.2 % (21 of 41)	100.0 % (1 of 1)
Methyl	64.7 % (44 of 68)	64.7 % (22 of 34)	64.7 % (22 of 34)

1. BT9727 4915

MIGDYYINAS ALNVRSGEGT NYRIIGALPQ GQKVQVISEN SGWSKINYNG QTGYIGTRYL SKLEHHHHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	BuR95A	[U-98% 13C; U-98% 15N]		0.905 mM
2	H2O	natural abundance		90 % v/v
3	D2O	[U-100% 2H]		10 % v/v
4	NH4OAc	natural abundance		20 mM
5	NaCl	natural abundance		200 mM
6	CaCl2	natural abundance		5 mM
7	DTT	natural abundance		10 mM
8	DSS	natural abundance		50 uM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
9	BuR95A	[U-5% 13C; U-98% 15N]		1.041 mM
10	H2O	natural abundance		90 % v/v
11	D2O	[U-100% 2H]		10 % v/v
12	NH4OAc	natural abundance		20 mM
13	NaCl	natural abundance		200 mM
14	CaCl2	natural abundance		5 mM
15	DTT	natural abundance		10 mM
16	DSS	natural abundance		50 uM

LACS Plot; CA

Referencing offset: 0.19 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: 0.19 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: -0.02 ppm, Outliers: 6 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KQ8, Strand ID: A Detail

Release date

2009-11-29

Citation

Solution NMR structure of a domain from BT9727_4915 from Bacillus thuringiensis, Northeast Structural Genomics Consortium Target BuR95A
He, Y., Mills, J.L., Wu, Y., Eletsky, A., Wang, H., Ciccosanti, C., Hamilton, K., Acton, T.B., Xiao, R., Everett, J.K., Montelione, G.T., Szyperski, T.
Not known

Related entities 1. BT9727 4915, : 1 : 12 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	BuR95A	[U-98% 13C; U-98% 15N]		0.905 mM
2	H2O	natural abundance		90 % v/v
3	D2O	[U-100% 2H]		10 % v/v
4	NH4OAc	natural abundance		20 mM
5	NaCl	natural abundance		200 mM
6	CaCl2	natural abundance		5 mM
7	DTT	natural abundance		10 mM
8	DSS	natural abundance		50 uM

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	BuR95A	[U-98% 13C; U-98% 15N]		0.905 mM
2	H2O	natural abundance		90 % v/v
3	D2O	[U-100% 2H]		10 % v/v
4	NH4OAc	natural abundance		20 mM
5	NaCl	natural abundance		200 mM
6	CaCl2	natural abundance		5 mM
7	DTT	natural abundance		10 mM
8	DSS	natural abundance		50 uM

3 GFT (4,3)D CABCA(CO)NHN

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	BuR95A	[U-98% 13C; U-98% 15N]		0.905 mM
2	H2O	natural abundance		90 % v/v
3	D2O	[U-100% 2H]		10 % v/v
4	NH4OAc	natural abundance		20 mM
5	NaCl	natural abundance		200 mM
6	CaCl2	natural abundance		5 mM
7	DTT	natural abundance		10 mM
8	DSS	natural abundance		50 uM

4 GFT (4,3)D HNNCABCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	BuR95A	[U-98% 13C; U-98% 15N]		0.905 mM
2	H2O	natural abundance		90 % v/v
3	D2O	[U-100% 2H]		10 % v/v
4	NH4OAc	natural abundance		20 mM
5	NaCl	natural abundance		200 mM
6	CaCl2	natural abundance		5 mM
7	DTT	natural abundance		10 mM
8	DSS	natural abundance		50 uM

5 GFT (4,3)D HABCAB(CO)NHN

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	BuR95A	[U-98% 13C; U-98% 15N]		0.905 mM
2	H2O	natural abundance		90 % v/v
3	D2O	[U-100% 2H]		10 % v/v
4	NH4OAc	natural abundance		20 mM
5	NaCl	natural abundance		200 mM
6	CaCl2	natural abundance		5 mM
7	DTT	natural abundance		10 mM
8	DSS	natural abundance		50 uM

6 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	BuR95A	[U-98% 13C; U-98% 15N]		0.905 mM
2	H2O	natural abundance		90 % v/v
3	D2O	[U-100% 2H]		10 % v/v
4	NH4OAc	natural abundance		20 mM
5	NaCl	natural abundance		200 mM
6	CaCl2	natural abundance		5 mM
7	DTT	natural abundance		10 mM
8	DSS	natural abundance		50 uM

7 simNOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	BuR95A	[U-98% 13C; U-98% 15N]		0.905 mM
2	H2O	natural abundance		90 % v/v
3	D2O	[U-100% 2H]		10 % v/v
4	NH4OAc	natural abundance		20 mM
5	NaCl	natural abundance		200 mM
6	CaCl2	natural abundance		5 mM
7	DTT	natural abundance		10 mM
8	DSS	natural abundance		50 uM

8 3D 1H-15N TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
9	BuR95A	[U-5% 13C; U-98% 15N]		1.041 mM
10	H2O	natural abundance		90 % v/v
11	D2O	[U-100% 2H]		10 % v/v
12	NH4OAc	natural abundance		20 mM
13	NaCl	natural abundance		200 mM
14	CaCl2	natural abundance		5 mM
15	DTT	natural abundance		10 mM
16	DSS	natural abundance		50 uM

9 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	BuR95A	[U-98% 13C; U-98% 15N]		0.905 mM
2	H2O	natural abundance		90 % v/v
3	D2O	[U-100% 2H]		10 % v/v
4	NH4OAc	natural abundance		20 mM
5	NaCl	natural abundance		200 mM
6	CaCl2	natural abundance		5 mM
7	DTT	natural abundance		10 mM
8	DSS	natural abundance		50 uM

10 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
9	BuR95A	[U-5% 13C; U-98% 15N]		1.041 mM
10	H2O	natural abundance		90 % v/v
11	D2O	[U-100% 2H]		10 % v/v
12	NH4OAc	natural abundance		20 mM
13	NaCl	natural abundance		200 mM
14	CaCl2	natural abundance		5 mM
15	DTT	natural abundance		10 mM
16	DSS	natural abundance		50 uM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16592_2kq8.nef
Input source #2: Coordindates	2kq8.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
MIGDYYINASALNVRSGEGTNYRIIGALPQGQKVQVISENSGWSKINYNGQTGYIGTRYLSKLEHHHHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MIGDYYINASALNVRSGEGTNYRIIGALPQGQKVQVISENSGWSKINYNGQTGYIGTRYLSKLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	70	0	0	100.0

Content subtype: combined_16592_2kq8.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	472		70.0 (chain: A, length: 70)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	722 (1)	noe	65.7 (chain: A, length: 70)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	Warning	318 (307)	.	100.0 (chain: A, length: 70)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 70.0%
- Total number of assignments
  - ¹H chemical shifts: 270
  - ¹³C chemical shifts: 149
  - ¹⁵N chemical shifts: 53
- Completeness of assignments
  - Entity_assemble_ID: A
- 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_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 65.7%
- Total number of restraints: 722
- Weight of restraints: 1.0 (722)
- Potential type of restraints: square-well-parabolic (722)
- Range of distance target values: 1.37, 4.81 (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: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 100.0%
- Total number of restraints: 307
- Total number of restraints per polymer type: 307
- Weight of restraints: 1.0 (307)
- Potential type of restraints: square-well-parabolic (307)
- Plot of Phi-Psi angle restraints
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords GFT NMR, NESG, PSI, SH3 domain, protein structure