BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	78.4 % (662 of 844)	74.5 % (324 of 435)	79.9 % (262 of 328)	93.8 % (76 of 81)
Backbone	86.4 % (387 of 448)	82.4 % (126 of 153)	86.4 % (191 of 221)	94.6 % (70 of 74)
Sidechain	73.4 % (343 of 467)	70.2 % (198 of 282)	78.1 % (139 of 178)	85.7 % (6 of 7)
Aromatic	41.0 % (32 of 78)	51.3 % (20 of 39)	30.8 % (12 of 39)
Methyl	89.1 % (57 of 64)	84.4 % (27 of 32)	93.8 % (30 of 32)

1. entity 1

QSMALHYYCR HCGVKVGSLE SSMVSTDSLG FQHLTNEERN DMISYKENGD VHVLTICEDC QEALDRNPHY HEYHT

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 400 uM FIN, 10 mM potassium phosphate, 150 mM sodium chloride, 250 uM TCEP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	FIN	natural abundance	400 uM
2	TCEP	natural abundance	250 uM
3	potassium phosphate	natural abundance	10 mM
4	sodium chloride	natural abundance	150 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 450 uM [U-100% 13C; U-100% 15N] FIN, 10 mM potassium phosphate, 150 mM sodium chloride, 250 uM TCEP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
5	FIN	[U-100% 13C; U-100% 15N]	450 uM
6	TCEP	natural abundance	250 uM
7	potassium phosphate	natural abundance	10 mM
8	sodium chloride	natural abundance	150 mM

LACS Plot; CA

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

Referencing offset: -0.32 ppm, Outliers: 1 Detail

LACS Plot; CB

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

Referencing offset: -0.32 ppm, Outliers: 1 Detail

LACS Plot; HA

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

Referencing offset: -0.03 ppm, Outliers: 1 Detail

LACS Plot; CO

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

Referencing offset: 0.0 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2017-06-12

Citation

A novel RNA polymerase-binding protein that interacts with a sigma-factor docking site
Wang Erickson, A.F., Deighan, P., Chen, S., Barrasso, K., Garcia, C.P., Martinez-Lumbreras, S., Alfano, C., Krysztofinska, E.M., Thapaliya, A., Camp, A.H., Isaacson, R.L., Hochschild, A., Losick, R.
Mol. Microbiol. (2017), 105, 652-662, PubMed 28598017 , DOI 10.1111/mmi.13724 , Abstract

Related entities 1. Anti-sigma-F factor Fin, entity 1, : 1 : 3 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 450 uM [U-100% 13C; U-100% 15N] FIN, 10 mM potassium phosphate, 150 mM sodium chloride, 250 uM TCEP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
5	FIN	[U-100% 13C; U-100% 15N]	450 uM
6	TCEP	natural abundance	250 uM
7	potassium phosphate	natural abundance	10 mM
8	sodium chloride	natural abundance	150 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	FIN	[U-100% 13C; U-100% 15N]	450 uM
6	TCEP	natural abundance	250 uM
7	potassium phosphate	natural abundance	10 mM
8	sodium chloride	natural abundance	150 mM

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	FIN	[U-100% 13C; U-100% 15N]	450 uM
6	TCEP	natural abundance	250 uM
7	potassium phosphate	natural abundance	10 mM
8	sodium chloride	natural abundance	150 mM

4 3D HNCACB

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	FIN	[U-100% 13C; U-100% 15N]	450 uM
6	TCEP	natural abundance	250 uM
7	potassium phosphate	natural abundance	10 mM
8	sodium chloride	natural abundance	150 mM

5 3D HNCO

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	FIN	[U-100% 13C; U-100% 15N]	450 uM
6	TCEP	natural abundance	250 uM
7	potassium phosphate	natural abundance	10 mM
8	sodium chloride	natural abundance	150 mM

6 3D HCCH-TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
5	FIN	[U-100% 13C; U-100% 15N]	450 uM
6	TCEP	natural abundance	250 uM
7	potassium phosphate	natural abundance	10 mM
8	sodium chloride	natural abundance	150 mM

7 2D 1H-1H NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0, Details 400 uM FIN, 10 mM potassium phosphate, 150 mM sodium chloride, 250 uM TCEP, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	FIN	natural abundance	400 uM
2	TCEP	natural abundance	250 uM
3	potassium phosphate	natural abundance	10 mM
4	sodium chloride	natural abundance	150 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_34082_5msl.nef
Input source #2: Coordindates	5msl.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	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:9:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:12:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:57:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a
1:60:CYS:SG	2:1:ZN:ZN	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	ZN	ZINC ION	None

Sequence alignments

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

-0--------10--------20--------30--------40--------50--------60--------70---
QSMALHYYCRHCGVKVGSLESSMVSTDSLGFQHLTNEERNDMISYKENGDVHVLTICEDCQEALDRNPHYHEYHT
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
QSMALHYYCRHCGVKVGSLESSMVSTDSLGFQHLTNEERNDMISYKENGDVHVLTICEDCQEALDRNPHYHEYHT
--------10--------20--------30--------40--------50--------60--------70-----

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	75	0	0	100.0

Content subtype: combined_34082_5msl.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	730		98.7 (chain: A, length: 75)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1203 (1)	noe	97.3 (chain: A, length: 75)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	72 (72)	.	66.7 (chain: A, length: 75)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 75, Sequence coverage: 98.7%
- Total number of assignments
  - ¹H chemical shifts: 379
  - ¹³C chemical shifts: 272
  - ¹⁵N chemical shifts: 79
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	435	379	87.1
¹³C chemical shifts	328	272	82.9
¹⁵N chemical shifts	84	79	94.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	153	148	96.7
¹³C chemical shifts	150	129	86.0
¹⁵N chemical shifts	74	70	94.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	282	231	81.9
¹³C chemical shifts	178	143	80.3
¹⁵N chemical shifts	10	9	90.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	35	32	91.4
¹³C chemical shifts	35	32	91.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	39	27	69.2
¹³C chemical shifts	39	11	28.2

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 75, Sequence coverage: 97.3%
- Total number of restraints: 1203
- Weight of restraints: 1.0 (1203)
- Potential type of restraints: square-well-parabolic (1203)
- Range of distance target values: 1.96, 4.53 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
- 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: 75, Sequence coverage: 66.7%
- Total number of restraints: 72
- Total number of restraints per polymer type: 72
- Weight of restraints: 1.0 (72)
- Potential type of restraints: square-well-parabolic (72)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Zinc finger, bacillus subtilis, sigma factor, sporulation, transcription

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Found 1 Document (0.709 seconds)

BMRB: 34082

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Anti-sigma-F factor Fin, entity 1, : 1 : 3 entities Detail

Experiments performed 7 experiments Detail

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NMR combined restraints 4 contents Detail