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BMRB: 17014

2M1B

Backbone 1H,13C and 15N assignments of ChxR

Authors

Hickey, J., Hefty, S.

Assembly

ChxR monomer

Entity

1. ChxR monomer (polymer, Thiol state: all free), 116 monomers, 12935.83 Da Detail

HSVPESIRFG PNVFYVLKLT VETPEGSVHL TPSESGILKR LLINKGQLCL RKHLLEEIKN HAKAIVARNV DVHIASLRKK LGAYGSRIVT LRGVGYLFSD DGDKKFSQQD TKLSLE

Formula weight

12935.83 Da

Source organism

Escherichia coli

Exptl. method

Refine. method

SIMULATED ANNEALING

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.3 %, Completeness: 84.5 %, Completeness (bb): 95.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	84.5 % (1164 of 1377)	83.0 % (596 of 718)	84.4 % (456 of 540)	94.1 % (112 of 119)
Backbone	95.6 % (658 of 688)	94.5 % (224 of 237)	96.5 % (327 of 339)	95.5 % (107 of 112)
Sidechain	76.6 % (610 of 796)	77.3 % (372 of 481)	75.6 % (233 of 308)	71.4 % (5 of 7)
Aromatic	6.0 % (5 of 84)	11.9 % (5 of 42)	0.0 % (0 of 42)
Methyl	90.8 % (138 of 152)	89.5 % (68 of 76)	92.1 % (70 of 76)

1. ChxR effector domain

HSVPESIRFG PNVFYVLKLT VETPEGSVHL TPSESGILKR LLINKGQLCL RKHLLEEIKN HAKAIVARNV DVHIASLRKK LGAYGSRIVT LRGVGYLFSD DGDKKFSQQD TKLSLE

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CB

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; HA

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.15 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 25 models in PDB: 2M1B, Strand ID: A Detail

Release date

2014-03-23

Citation

Atypical response regulator ChxR from Chlamydia trachomatis is structurally poised for DNA binding
Barta, M.L., Hickey, J.M., Anbanandam, A., Dyer, K., Hammel, M., Hefty, P.S.
PLoS One (2014), 9, e91760-e91760, PubMed 24646934 , DOI 10.1371/journal.pone.0091760 , Abstract

Related entities 1. ChxR monomer, : 1 : 16 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 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

2 3D HNCA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

3 3D HN(CO)CA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

4 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

5 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

6 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

7 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 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

8 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

9 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

10 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.8

#	Name	Isotope labeling	Type	Concentration
1	ChxR effector domain	[U-100% 13C; U-100% 15N]		1.0 mM
2	NaCl	natural abundance		400 mM
3	Na2HPO4	natural abundance		20 mM
4	KH2PO4	natural abundance		20 mM
5	H2O	natural abundance		90 %
6	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_17014_2m1b.nef
Input source #2: Coordindates	2m1b.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-------100
HSVPESIRFGPNVFYVLKLTVETPEGSVHLTPSESGILKRLLINKGQLCLRKHLLEEIKNHAKAIVARNVDVHIASLRKKLGAYGSRIVTLRGVGYLFSD
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HSVPESIRFGPNVFYVLKLTVETPEGSVHLTPSESGILKRLLINKGQLCLRKHLLEEIKNHAKAIVARNVDVHIASLRKKLGAYGSRIVTLRGVGYLFSD

-------110-------120--
DGDKKFSQQDTKLSLEHHHHHH
||||||||||||||||||||||
DGDKKFSQQDTKLSLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	122	0	0	100.0

Content subtype: combined_17014_2m1b.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1151		92.6 (chain: A, length: 122)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1701 (1)	noe	91.8 (chain: A, length: 122)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	188 (188)	.	86.1 (chain: A, length: 122)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 92.6%
- Total number of assignments
  - ¹H chemical shifts: 588
  - ¹³C chemical shifts: 452
  - ¹⁵N chemical shifts: 111
- 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_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 91.8%
- Total number of restraints: 1701
- Weight of restraints: 1.0 (1701)
- Potential type of restraints: square-well-parabolic (1701)
- Range of distance target values: 2.3, 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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 122, Sequence coverage: 86.1%
- Total number of restraints: 188
- Total number of restraints per polymer type: 188
- Weight of restraints: 1.0 (188)
- Potential type of restraints: square-well-parabolic (188)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords NMR