BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	94.2 % (833 of 884)	94.4 % (435 of 461)	93.8 % (320 of 341)	95.1 % (78 of 82)
Backbone	94.5 % (431 of 456)	94.2 % (147 of 156)	94.6 % (212 of 224)	94.7 % (72 of 76)
Sidechain	94.0 % (470 of 500)	94.4 % (288 of 305)	93.1 % (176 of 189)	100.0 % (6 of 6)
Aromatic	77.1 % (54 of 70)	77.1 % (27 of 35)	77.1 % (27 of 35)
Methyl	96.9 % (62 of 64)	96.9 % (31 of 32)	96.9 % (31 of 32)

1. entity 1

ADKQTHETEL TFDQVKEQLT ESGKKRGVLT YEEIAERMSS FEIESDQMDE YYEFLGEQGV ELISENEETE DLEHHH

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.2 K, pH 6.6, Details 0.6 mM [U-15N] sigma1.1, 10 mM NA- sodium chloride, 20 mM NA- sodium phosphate, 6 mM NA- sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	sigma1.1	[U-15N]	0.6 mM
2	sodium azide	natural abundance	6 mM
3	sodium chloride	natural abundance	10 mM
4	sodium phosphate	natural abundance	20 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.2 K, pH 6.6, Details 0.8 mM [U-13C; U-15N] sigma1.1, 10 mM NA- sodium chloride, 20 mM NA- sodium phosphate, 6 mM NA- sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

Sample #3

#	Name	Isotope labeling	Concentration
9	polyacrylamide gel	natural abundance	5 %
10	sigma1.1	[U-13C; U-15N]	0.8 mM
11	sodium azide	natural abundance	6 mM
12	sodium chloride	natural abundance	10 mM
13	sodium phosphate	natural abundance	20 mM

LACS Plot; CA

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

Referencing offset: -0.03 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.03 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: 0.05 ppm, Outliers: 3 Detail

LACS Plot; CO

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

Referencing offset: -0.34 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5MWW, Strand ID: A Detail

Release date

2017-01-22

Citation

Solution Structure of Domain 1.1 of the σ^A Factor from Bacillus subtilis is Preformed for Binding to the RNA Polymerase Core
Zachrdla, M., Padrta, P., Rabatinova, A., Sanderova, H., Barvik, I., Krasny, L., Zidek, L.
J. Biol. Chem. (2017), 292, 11610-11617, PubMed 28539362 , DOI 10.1074/jbc.M117.784074 , Abstract

Related entities 1. RNA polymerase sigma factor SigA, : 1 : 10 entities Detail

Interaction partners 1. RNA polymerase sigma factor SigA, : 2 interactors Detail

More details for 2 interactors identified by 1 citations

Experiments performed 23 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.2 K, pH 6.6, Details 0.8 mM [U-13C; U-15N] sigma1.1, 10 mM NA- sodium chloride, 20 mM NA- sodium phosphate, 6 mM NA- sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

3 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

4 3D HNCACB

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

5 3D HN(CO)CA

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

6 13Cali-NOESY-HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

7 15N-NOESY-HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

8 3D TOCSY-HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

9 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

10 1D 1H

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

11 3D HNCO

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

12 3D HNCA

Instrument

Bruker AvanceIII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

13 3D HNHA

Instrument

Bruker AvanceIII - 850 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.2 K, pH 6.6, Details 0.6 mM [U-15N] sigma1.1, 10 mM NA- sodium chloride, 20 mM NA- sodium phosphate, 6 mM NA- sodium azide, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	sigma1.1	[U-15N]	0.6 mM
2	sodium azide	natural abundance	6 mM
3	sodium chloride	natural abundance	10 mM
4	sodium phosphate	natural abundance	20 mM

14 13Caro-NOESY-HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

15 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

16 3D (H)CC(CO)NH

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

17 3D H(CC)(CO)NH

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

18 1H, 15N-IPAP

Instrument

Bruker AvanceIII - 850 MHz

Sample

State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298.2 K, pH 6.6, Details 0.8 mM [U-13C; U-15N] sigma1.1, 10 mM NA- sodium chloride, 20 mM NA- sodium phosphate, 6 mM NA- sodium azide, 5 % NA- polyacrylamide gel, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
9	polyacrylamide gel	natural abundance	5 %
10	sigma1.1	[U-13C; U-15N]	0.8 mM
11	sodium azide	natural abundance	6 mM
12	sodium chloride	natural abundance	10 mM
13	sodium phosphate	natural abundance	20 mM

19 13C-detected (H)CACO-IPAP

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

20 HN[C]-S3E

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

21 1H, 15N-IPAP

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
5	sigma1.1	[U-13C; U-15N]	0.8 mM
6	sodium azide	natural abundance	6 mM
7	sodium chloride	natural abundance	10 mM
8	sodium phosphate	natural abundance	20 mM

22 13C-detected (H)CACO-IPAP

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
9	polyacrylamide gel	natural abundance	5 %
10	sigma1.1	[U-13C; U-15N]	0.8 mM
11	sodium azide	natural abundance	6 mM
12	sodium chloride	natural abundance	10 mM
13	sodium phosphate	natural abundance	20 mM

23 HN[C]-S3E

Instrument

Bruker AvanceIII - 850 MHz

Sample

#	Name	Isotope labeling	Concentration
9	polyacrylamide gel	natural abundance	5 %
10	sigma1.1	[U-13C; U-15N]	0.8 mM
11	sodium azide	natural abundance	6 mM
12	sodium chloride	natural abundance	10 mM
13	sodium phosphate	natural abundance	20 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_34089_5mww.nef
Input source #2: Coordindates	5mww.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------
ADKQTHETELTFDQVKEQLTESGKKRGVLTYEEIAERMSSFEIESDQMDEYYEFLGEQGVELISENEETEDLEHHH
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ADKQTHETELTFDQVKEQLTESGKKRGVLTYEEIAERMSSFEIESDQMDEYYEFLGEQGVELISENEETEDLEHHH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	76	0	0	100.0

Content subtype: combined_34089_5mww.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	846		94.7 (chain: A, length: 76)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2531 (1)	noe	92.1 (chain: A, length: 76)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 76, Sequence coverage: 94.7%
- Total number of assignments
  - ¹H chemical shifts: 438
  - ¹³C chemical shifts: 329
  - ¹⁵N chemical shifts: 79
- Completeness of assignments
  - Entity_assemble_ID: A
- 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)
4	GLN	CD	180.382
14	GLN	CD	179.858
18	GLN	CD	179.69
20	THR	HG1	5.898
26	ARG	CZ	179.887
37	ARG	CZ	179.92
47	GLN	CD	179.594
58	GLN	CD	179.369
66	ASN	CG	176.853

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	461	437	94.8
¹³C chemical shifts	341	321	94.1
¹⁵N chemical shifts	84	79	94.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	156	147	94.2
¹³C chemical shifts	152	144	94.7
¹⁵N chemical shifts	76	71	93.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	305	290	95.1
¹³C chemical shifts	189	177	93.7
¹⁵N chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	34	33	97.1
¹³C chemical shifts	34	33	97.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	27	77.1
¹³C chemical shifts	35	27	77.1

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 76, Sequence coverage: 92.1%
- Total number of restraints: 2526
- Weight of restraints: 1.0 (2526)
- Potential type of restraints: square-well-parabolic (2526)
- Range of distance target values: 1.2, 2.75 (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

Keywords autoinhibitor, transferase

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Found 1 Document (0.802 seconds)

BMRB: 34089

Sample #1

Sample #2

Sample #3

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. RNA polymerase sigma factor SigA, : 1 : 10 entities Detail

Interaction partners 1. RNA polymerase sigma factor SigA, : 2 interactors Detail

Experiments performed 23 experiments Detail

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