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BMRB: 36426

7F7N

Solution structure of apo-WhiB4 from Mycobacterium tuberculosis

Authors

Xia, B., Duan, B.

Assembly

Transcriptional regulator WhiB4

Entity

1. Transcriptional regulator WhiB4 (polymer, Thiol state: all free), 126 monomers, 14276.05 Da Detail

MSGTRPAARR TNLTAAQNVV RSVDAEERIA WVSKALCRTT DPDELFVRGA AQRKAAVICR HCPVMQECAA DALDNKVEFG VWGGMTERQR RALLKQHPEV VSWSDYLEKR KRRTGTAGLE HHHHHH

Formula weight

14276.05 Da

Source organism

Mycobacterium tuberculosis H37Rv

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 92.9 %, Completeness: 85.8 %, Completeness (bb): 90.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	85.8 % (1241 of 1446)	85.3 % (636 of 746)	87.5 % (483 of 552)	82.4 % (122 of 148)
Backbone	90.5 % (677 of 748)	90.2 % (230 of 255)	90.6 % (336 of 371)	91.0 % (111 of 122)
Sidechain	82.3 % (672 of 817)	82.7 % (406 of 491)	85.0 % (255 of 300)	42.3 % (11 of 26)
Aromatic	43.8 % (42 of 96)	43.8 % (21 of 48)	40.0 % (18 of 45)	100.0 % (3 of 3)
Methyl	97.0 % (128 of 132)	97.0 % (64 of 66)	97.0 % (64 of 66)

1. Transcriptional regulator WhiB4

MSGTRPAARR TNLTAAQNVV RSVDAEERIA WVSKALCRTT DPDELFVRGA AQRKAAVICR HCPVMQECAA DALDNKVEFG VWGGMTERQR RALLKQHPEV VSWSDYLEKR KRRTGTAGLE HHHHHH

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.4 mM [U-100% 13C; U-100% 15N] WhiB4, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	WhiB4	[U-100% 13C; U-100% 15N]	protein	0.4 mM
2	NaCl	natural abundance	salt	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

Release date

2022-03-01

Citation

DNA binding mechanism of WhiB4 from Mycobacterium tuberculosis
Duan, B., Xia, B.

Related entities 1. Transcriptional regulator WhiB4, : 1 : 2 : 1 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-13C HSQC

Instrument

Bruker AVANCE III HD - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.4 mM [U-100% 13C; U-100% 15N] WhiB4, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	WhiB4	[U-100% 13C; U-100% 15N]	protein	0.4 mM
2	NaCl	natural abundance	salt	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

2 2D 1H-15N HSQC

Instrument

Bruker AVANCE III HD - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.4 mM [U-100% 13C; U-100% 15N] WhiB4, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	WhiB4	[U-100% 13C; U-100% 15N]	protein	0.4 mM
2	NaCl	natural abundance	salt	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

3 3D HNCACB

Instrument

Bruker AVANCE III HD - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.4 mM [U-100% 13C; U-100% 15N] WhiB4, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	WhiB4	[U-100% 13C; U-100% 15N]	protein	0.4 mM
2	NaCl	natural abundance	salt	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

4 3D CBCA(CO)NH

Instrument

Bruker AVANCE III HD - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.4 mM [U-100% 13C; U-100% 15N] WhiB4, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	WhiB4	[U-100% 13C; U-100% 15N]	protein	0.4 mM
2	NaCl	natural abundance	salt	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

5 3D CCHCOSY

Instrument

Bruker AVANCE III HD - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.4 mM [U-100% 13C; U-100% 15N] WhiB4, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	WhiB4	[U-100% 13C; U-100% 15N]	protein	0.4 mM
2	NaCl	natural abundance	salt	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

6 3D 1H-13C NOESY

Instrument

Bruker AVANCE III HD - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.4 mM [U-100% 13C; U-100% 15N] WhiB4, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	WhiB4	[U-100% 13C; U-100% 15N]	protein	0.4 mM
2	NaCl	natural abundance	salt	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

7 3D 1H-15N NOESY

Instrument

Bruker AVANCE III HD - 950 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7, Details 0.4 mM [U-100% 13C; U-100% 15N] WhiB4, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	WhiB4	[U-100% 13C; U-100% 15N]	protein	0.4 mM
2	NaCl	natural abundance	salt	50 mM
3	H2O	natural abundance	solvent	95 %
4	D2O	[U-2H]	solvent	5 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr36426_3.str
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	OK

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr36426_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	1384		91.3 (chain: 1, length: 126)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 126, Sequence coverage: 91.3%
- Total number of assignments
  - ¹H chemical shifts: 781
  - ¹³C chemical shifts: 484
  - ¹⁵N chemical shifts: 119
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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: 1

Keywords DNA BINDING PROTEIN, apo-WhiB4, helix-turn-helix domain, intrinsically disordered domain