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BMRB: 15999

2K9Q

Solution NMR structure of HTH_XRE family transcriptional regulator BT_p548217 from Bacteroides thetaiotaomicron. Northeast Structural Genomics Consortium Target BtR244.

Authors

Ramelot, T.A., Cort, J.R., Zhao, L., Jiang, M., Foote, E.L., Xiao, R., Nair, R., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.

Assembly

HTH 3

Entity

1. HTH 3 (polymer, Thiol state: all free), 77 monomers, 8872.135 × 2 Da Detail

MELSNELKVE RIRLSLTAKS VAEEMGISRQ QLCNIEQSET APVVVKYIAF LRSKGVDLNA LFDRIIVNKL EHHHHHH

Total weight

17744.27 Da

Max. entity weight

8872.135 Da

Source organism

Bacteroides thetaiotaomicron

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.1 %, Completeness: 93.6 %, Completeness (bb): 94.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.6 % (861 of 920)	94.4 % (452 of 479)	92.5 % (331 of 358)	94.0 % (78 of 83)
Backbone	94.3 % (434 of 460)	94.8 % (147 of 155)	94.3 % (216 of 229)	93.4 % (71 of 76)
Sidechain	93.3 % (499 of 535)	94.1 % (305 of 324)	91.7 % (187 of 204)	100.0 % (7 of 7)
Aromatic	50.0 % (26 of 52)	50.0 % (13 of 26)	50.0 % (13 of 26)
Methyl	100.0 % (102 of 102)	100.0 % (51 of 51)	100.0 % (51 of 51)

1. XRE

MELSNELKVE RIRLSLTAKS VAEEMGISRQ QLCNIEQSET APVVVKYIAF LRSKGVDLNA LFDRIIVNKL EHHHHHH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
9	ammonium acetate	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	.9 (±0.05) mM
15	D2O	natural abundance	100 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1), Details mix 50% NC-labeled and 50% unlabeled protein together

#	Name	Isotope labeling	Concentration
16	ammonium acetate	natural abundance	20 (±1.0) mM
17	sodium chloride	natural abundance	100 (±5.0) mM
18	calcium chloride	natural abundance	5 (±0.25) mM
19	DTT	natural abundance	10 (±0.5) mM
20	sodium azide	natural abundance	0.02 (±0.001) %
21	protein	[U-100% 13C; U-100% 15N]	.5 (±0.03) mM
22	protein	natural abundance	.5 (±0.03) mM
23	H2O	natural abundance	95 %
24	D2O	natural abundance	5 %

Sample #4

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1), Details 5% 13C labeled

#	Name	Isotope labeling	Concentration
25	ammonium acetate	natural abundance	20 (±1.0) mM
26	sodium chloride	natural abundance	100 (±5.0) mM
27	calcium chloride	natural abundance	5 (±0.25) mM
28	DTT	natural abundance	10 (±0.5) mM
29	sodium azide	natural abundance	0.02 (±0.001) %
30	protein	[U-5% 13C; U-100% 15N]	1 (±0.05) mM
31	H2O	natural abundance	95 %
32	D2O	natural abundance	5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.43 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.43 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.03 ppm, Outliers: 5 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.4 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2K9Q, Strand ID: A, B Detail

Release date

2008-12-02

Citation

Solution NMR structure of HTH_XRE family transcriptional regulator BT_p548217 from Bacteroides thetaiotaomicron. Northeast Structural Genomics Consortium Target BtR244
Ramelot, T.A., Cort, J.R., Zhao, L., Jiang, M., Foote, E.L., Xiao, R., Nair, R., Baran, M.C., Swapna, G., Acton, T.B., Rost, B., Montelione, G.T., Kennedy, M.A.
Not known

Related entities 1. HTH 3, : 1 : 7 entities Detail

Experiments performed 21 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

2 2D 1H-13C HSQC (aliph)

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

3 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1), Details 5% 13C labeled

#	Name	Isotope labeling	Concentration
25	ammonium acetate	natural abundance	20 (±1.0) mM
26	sodium chloride	natural abundance	100 (±5.0) mM
27	calcium chloride	natural abundance	5 (±0.25) mM
28	DTT	natural abundance	10 (±0.5) mM
29	sodium azide	natural abundance	0.02 (±0.001) %
30	protein	[U-5% 13C; U-100% 15N]	1 (±0.05) mM
31	H2O	natural abundance	95 %
32	D2O	natural abundance	5 %

4 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1), Details mix 50% NC-labeled and 50% unlabeled protein together

#	Name	Isotope labeling	Concentration
16	ammonium acetate	natural abundance	20 (±1.0) mM
17	sodium chloride	natural abundance	100 (±5.0) mM
18	calcium chloride	natural abundance	5 (±0.25) mM
19	DTT	natural abundance	10 (±0.5) mM
20	sodium azide	natural abundance	0.02 (±0.001) %
21	protein	[U-100% 13C; U-100% 15N]	.5 (±0.03) mM
22	protein	natural abundance	.5 (±0.03) mM
23	H2O	natural abundance	95 %
24	D2O	natural abundance	5 %

5 3D 1H-15N NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

6 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

7 4D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
9	ammonium acetate	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	.9 (±0.05) mM
15	D2O	natural abundance	100 %

8 3D HNCO

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

9 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
9	ammonium acetate	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	.9 (±0.05) mM
15	D2O	natural abundance	100 %

10 3D HNCA

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

11 3D HN(CO)CA

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

12 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

13 3D HNCACB

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

14 3D C(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

15 3D HBHA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

16 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

17 3D HCCH-COSY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

18 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
9	ammonium acetate	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	.9 (±0.05) mM
15	D2O	natural abundance	100 %

19 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
9	ammonium acetate	natural abundance	20 (±1.0) mM
10	sodium chloride	natural abundance	100 (±5.0) mM
11	calcium chloride	natural abundance	5 (±0.25) mM
12	DTT	natural abundance	10 (±0.5) mM
13	sodium azide	natural abundance	0.02 (±0.001) %
14	protein	[U-100% 13C; U-100% 15N]	.9 (±0.05) mM
15	D2O	natural abundance	100 %

20 3D 1H-13C ED-FILT_NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1), Details mix 50% NC-labeled and 50% unlabeled protein together

#	Name	Isotope labeling	Concentration
16	ammonium acetate	natural abundance	20 (±1.0) mM
17	sodium chloride	natural abundance	100 (±5.0) mM
18	calcium chloride	natural abundance	5 (±0.25) mM
19	DTT	natural abundance	10 (±0.5) mM
20	sodium azide	natural abundance	0.02 (±0.001) %
21	protein	[U-100% 13C; U-100% 15N]	.5 (±0.03) mM
22	protein	natural abundance	.5 (±0.03) mM
23	H2O	natural abundance	95 %
24	D2O	natural abundance	5 %

21 2D 1H-13C HSQC (arom)

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 (±.5) K, pH 5.5 (±.1)

#	Name	Isotope labeling	Concentration
1	ammonium acetate	natural abundance	20 (±1.0) mM
2	sodium chloride	natural abundance	100 (±5.0) mM
3	calcium chloride	natural abundance	5 (±0.25) mM
4	DTT	natural abundance	10 (±0.5) mM
5	sodium azide	natural abundance	0.02 (±0.001) %
6	protein	[U-100% 13C; U-100% 15N]	0.9 (±0.05) mM
7	H2O	natural abundance	95 %
8	D2O	natural abundance	5 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_15999_2k9q.nef
Input source #2: Coordindates	2k9q.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-------
MELSNELKVERIRLSLTAKSVAEEMGISRQQLCNIEQSETAPVVVKYIAFLRSKGVDLNALFDRIIVNKLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MELSNELKVERIRLSLTAKSVAEEMGISRQQLCNIEQSETAPVVVKYIAFLRSKGVDLNALFDRIIVNKLEHHHHHH

Entity_assembly_ID (NMR): B vs Auth_asym_ID (model): B

--------10--------20--------30--------40--------50--------60--------70-------
MELSNELKVERIRLSLTAKSVAEEMGISRQQLCNIEQSETAPVVVKYIAFLRSKGVDLNALFDRIIVNKLEHHHHHH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MELSNELKVERIRLSLTAKSVAEEMGISRQQLCNIEQSETAPVVVKYIAFLRSKGVDLNALFDRIIVNKLEHHHHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	77	0	0	100.0
B	B	77	0	0	100.0

Content subtype: combined_15999_2k9q.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	874		96.1 (chain: A, length: 77)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2510 (1)	noe	93.5 (chain: A, length: 77), 93.5 (chain: B, length: 77)
2	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	124 (1)	hbond	63.6 (chain: A, length: 77), 63.6 (chain: B, length: 77)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	216 (216)	.	80.5 (chain: A, length: 77), 80.5 (chain: B, length: 77)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 77, Sequence coverage: 96.1%
- Total number of assignments
  - ¹H chemical shifts: 453
  - ¹³C chemical shifts: 338
  - ¹⁵N chemical shifts: 83
- 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

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
5	ASN	CG	176.3
20	SER	HG	5.7
30	GLN	CD	180.4
31	GLN	CD	180.0
34	ASN	CG	176.0
37	GLN	CD	180.8
59	ASN	CG	175.0
68	ASN	CG	176.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	479	452	94.4
¹³C chemical shifts	358	331	92.5
¹⁵N chemical shifts	88	83	94.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	155	147	94.8
¹³C chemical shifts	154	144	93.5
¹⁵N chemical shifts	76	71	93.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	324	305	94.1
¹³C chemical shifts	204	187	91.7
¹⁵N chemical shifts	12	12	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	53	53	100.0
¹³C chemical shifts	53	53	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	26	13	50.0
¹³C chemical shifts	26	13	50.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 77, Sequence coverage: 93.5%
  - Entity_assembly_ID: B, Chain length: 77, Sequence coverage: 93.5%
- Total number of restraints: 2501
- Weight of restraints: 1.0 (2501)
- Potential type of restraints: square-well-parabolic (2501)
- Range of distance target values: 2.3, 3.75 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: CNS/XPLOR_distance_constraints_3
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 77, Sequence coverage: 63.6%
    - Entity_assembly_ID: B, Chain length: 77, Sequence coverage: 63.6%
  - Total number of restraints: 124
  - Weight of restraints: 1.0 (124)
  - Potential type of restraints: square-well-parabolic (124)
  - Range of distance target values: 2.0, 3.0 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 77, Sequence coverage: 80.5%
  - Entity_assembly_ID: B, Chain length: 77, Sequence coverage: 80.5%
- Total number of restraints: 216
- Total number of restraints per polymer type: 216
- Weight of restraints: 1.0 (216)
- Potential type of restraints: square-well-parabolic (216)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

Keywords DNA binding, HTH, HTH_3, HTH_XRE, transcription factors, all helix, helix-turn-helix

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BMRB: 15999

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Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. HTH 3, : 1 : 7 entities Detail

Experiments performed 21 experiments Detail

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NMR combined restraints 5 contents Detail