BMRBj - BMREntryMaster

Found 1 Document (0.832 seconds)

BMRB: 18152

2LN7

Backbone 1H, 13C, and 15N Chemical Shift Assignments for the catalytic domain of B. anthracis SrtD

Authors

Robson, S.A., Weiner, E.M., Clubb, R.T.

Assembly

BA SrtD

Entity

1. BA SrtD (polymer, Thiol state: all free), 147 monomers, 16523.56 Da Detail

GSHMSSQTEH KEGEKVAMLN IPKLKKKFSI YWGADDATLK KGVGMFVSDV TTTPSGGGHT VLSGHRDTVF TDLGQLKEKD TLVLEYDNKT YTYEIQKIWI THADDRTVII KKEEPILTLT TCYPFDYIGD APDRYIIEAK LTGSYSK

Formula weight

16523.56 Da

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 88.4 %, Completeness: 77.3 %, Completeness (bb): 86.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	77.3 % (1328 of 1718)	75.4 % (669 of 887)	78.2 % (533 of 682)	84.6 % (126 of 149)
Backbone	86.2 % (752 of 872)	87.4 % (263 of 301)	84.8 % (364 of 429)	88.0 % (125 of 142)
Sidechain	70.6 % (693 of 981)	69.3 % (406 of 586)	73.7 % (286 of 388)	14.3 % (1 of 7)
Aromatic	48.0 % (71 of 148)	58.1 % (43 of 74)	38.9 % (28 of 72)	0.0 % (0 of 2)
Methyl	83.7 % (139 of 166)	85.5 % (71 of 83)	81.9 % (68 of 83)

1. entity

GSHMSSQTEH KEGEKVAMLN IPKLKKKFSI YWGADDATLK KGVGMFVSDV TTTPSGGGHT VLSGHRDTVF TDLGQLKEKD TLVLEYDNKT YTYEIQKIWI THADDRTVII KKEEPILTLT TCYPFDYIGD APDRYIIEAK LTGSYSK

Show sample condition

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
4	HEPES	natural abundance		20 mM
5	D2O	natural abundance		100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type
¹³C	TSP	methyl carbon	external	direct
¹H	TSP	methyl carbon	external	direct
¹⁵N	TSP	nitrogen	external	direct

Referencing offset: 0.46 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type
¹³C	TSP	methyl carbon	external	direct
¹H	TSP	methyl carbon	external	direct
¹⁵N	TSP	nitrogen	external	direct

Referencing offset: 0.46 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type
¹³C	TSP	methyl carbon	external	direct
¹H	TSP	methyl carbon	external	direct
¹⁵N	TSP	nitrogen	external	direct

Referencing offset: -0.03 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type
¹³C	TSP	methyl carbon	external	direct
¹H	TSP	methyl carbon	external	direct
¹⁵N	TSP	nitrogen	external	direct

Referencing offset: 0.82 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2LN7, Strand ID: A Detail

Release date

2012-09-18

Citation

Solution structure of the sortase required for efficient production of infectious Bacillus anthracis spores
Robson, S.A., Jacobitz, A.W., Phillips, M.L., Clubb, R.T.
Biochemistry (2012), 51, 7953-7963, PubMed 22974341 , DOI 10.1021/bi300867t , Abstract

Related entities 1. BA SrtD, : 1 : 14 entities Detail

Experiments performed 16 experiments Detail

1 3D HNCA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

2 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

4 3D HNCO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

5 3D HN(CA)CO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

6 3D HNHA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

7 3D HNHB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

8 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

9 3D C(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

10 3D HCCH-TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
4	HEPES	natural abundance		20 mM
5	D2O	natural abundance		100 %

11 3D HCCH-COSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
4	HEPES	natural abundance		20 mM
5	D2O	natural abundance		100 %

12 2D (HB)CB(CGCDCE)HE

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
4	HEPES	natural abundance		20 mM
5	D2O	natural abundance		100 %

13 2D (HB)CB(CGCD)HD

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
4	HEPES	natural abundance		20 mM
5	D2O	natural abundance		100 %

14 3D 1H-15N NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	HEPES	natural abundance	20 mM
2	H2O	natural abundance	93 %
3	D20	natural abundance	7 %

15 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
4	HEPES	natural abundance		20 mM
5	D2O	natural abundance		100 %

16 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
4	HEPES	natural abundance		20 mM
5	D2O	natural abundance		100 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18152_2ln7.nef
Input source #2: Coordindates	2ln7.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
GSHMSSQTEHKEGEKVAMLNIPKLKKKFSIYWGADDATLKKGVGMFVSDVTTTPSGGGHTVLSGHRDTVFTDLGQLKEKDTLVLEYDNKTYTYEIQKIWI
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMSSQTEHKEGEKVAMLNIPKLKKKFSIYWGADDATLKKGVGMFVSDVTTTPSGGGHTVLSGHRDTVFTDLGQLKEKDTLVLEYDNKTYTYEIQKIWI

-------110-------120-------130-------140-------
THADDRTVIIKKEEPILTLTTCYPFDYIGDAPDRYIIEAKLTGSYSK
|||||||||||||||||||||||||||||||||||||||||||||||
THADDRTVIIKKEEPILTLTTCYPFDYIGDAPDRYIIEAKLTGSYSK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	147	0	0	100.0

Content subtype: combined_18152_2ln7.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1291		85.7 (chain: A, length: 147)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	3870 (1)	noe	84.4 (chain: A, length: 147)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	189 (189)	.	85.0 (chain: A, length: 147)
2	Dihedral angle restraints	CNS/XPLOR_dihedral_4	Warning	16 (16)	.	10.9 (chain: A, length: 147)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 147, Sequence coverage: 85.7%
- Total number of assignments
  - ¹H chemical shifts: 645
  - ¹³C chemical shifts: 525
  - ¹⁵N chemical shifts: 121
- Completeness of assignments
  - Entity_assemble_ID: A
- 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	887	645	72.7
¹³C chemical shifts	682	525	77.0
¹⁵N chemical shifts	152	121	79.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	301	255	84.7
¹³C chemical shifts	294	243	82.7
¹⁵N chemical shifts	142	121	85.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	586	390	66.6
¹³C chemical shifts	388	282	72.7
¹⁵N chemical shifts	10	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	86	70	81.4
¹³C chemical shifts	86	70	81.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	74	43	58.1
¹³C chemical shifts	72	28	38.9
¹⁵N chemical shifts	2	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 147, Sequence coverage: 84.4%
- Total number of restraints: 3870
- Weight of restraints: 1.0 (3870)
- Potential type of restraints: square-well-parabolic (3870)
- Range of distance target values: 1.09, 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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 147, Sequence coverage: 85.0%
- Total number of restraints: 189
- Total number of restraints per polymer type: 189
- Weight of restraints: 1.0 (189)
- Potential type of restraints: square-well-parabolic (189)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
- Saveframe: CNS/XPLOR_dihedral_4
  - Status: Warning
  - Experiment type: .
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 147, Sequence coverage: 10.9%
  - Total number of restraints: 16
  - Total number of restraints per polymer type: 16
  - Weight of restraints: 1.0 (16)
  - Potential type of restraints: square-well-parabolic (16)
  - Dihedral angle restraints per residue

Keywords Enzyme, Sortase, Sortase Family D

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Found 1 Document (0.832 seconds)

BMRB: 18152

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. BA SrtD, : 1 : 14 entities Detail

Experiments performed 16 experiments Detail

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NMR combined restraints 5 contents Detail