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Found 1 Document (0.716 seconds)

BMRB: 19984

5LW4

1H, 13C, 15N Resonance Assignment of the Chitin-Active Lytic Polysaccharide Monooxygenase BlLPMO10A from Bacillus licheniformis

Authors

Courtade, G., Balzer, S., Forsberg, Z., Vaaje-Kolstad, G., Eijsink, V.G.H., Aachmann, F.L.

Assembly

BlLPMO10A

Entity

1. BlLPMO10A (polymer, Thiol state: all disulfide bound), 172 monomers, 19171.18 Da Detail

HGFIEKPGSR AALCSEAFGF LNLNCGSVMY EPQSLEAKKG FPHSGPADGQ IASAGGLFGG ILDQQSENRW FKHIMTGGEH TFTWTYTAPH NTSQWHYYIT KKGWDPDKPL KRADFELIGA VPHDGSPASR NLSHHIYIPE DRLGYHVILA VWDVADTENA FYQVIDVDLV NK

Formula weight

19171.18 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS14:SG	1:CYS25:SG

Source organism

Bacillus licheniformis

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 89.5 %, Completeness (bb): 99.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.5 % (1780 of 1988)	89.1 % (913 of 1025)	88.1 % (690 of 783)	98.3 % (177 of 180)
Backbone	99.2 % (1004 of 1012)	98.6 % (346 of 351)	99.6 % (497 of 499)	99.4 % (161 of 162)
Sidechain	82.3 % (931 of 1131)	84.1 % (567 of 674)	79.3 % (348 of 439)	88.9 % (16 of 18)
Aromatic	51.2 % (126 of 246)	66.7 % (82 of 123)	33.1 % (39 of 118)	100.0 % (5 of 5)
Methyl	98.2 % (161 of 164)	98.8 % (81 of 82)	97.6 % (80 of 82)

1. BlLPMO10A

HGFIEKPGSR AALCSEAFGF LNLNCGSVMY EPQSLEAKKG FPHSGPADGQ IASAGGLFGG ILDQQSENRW FKHIMTGGEH TFTWTYTAPH NTSQWHYYIT KKGWDPDKPL KRADFELIGA VPHDGSPASR NLSHHIYIPE DRLGYHVILA VWDVADTENA FYQVIDVDLV NK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
6	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
7	sodium phosphate	natural abundance	25 (±0.1) mM
8	sodium chloride	natural abundance	10 (±0.1) mM
9	D2O	natural abundance	100 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
10	BlLPMO10A	natural abundance	1.0 ~ 1.5 mM
11	sodium phosphate	natural abundance	25 (±0.1) mM
12	sodium chloride	natural abundance	10 (±0.1) mM
13	D2O	natural abundance	10 %
14	H2O	natural abundance	90 %

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
15	BlLPMO10A	natural abundance	1.0 ~ 1.5 mM
16	sodium phosphate	natural abundance	25 (±0.1) mM
17	sodium chloride	natural abundance	10 (±0.1) mM
18	D2O	natural abundance	100 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	TSP	methyl carbon	internal	direct	1.0
¹H	TSP	methyl protons	internal	direct	1.0
¹⁵N	TSP	methyl protons	na	indirect	0.101329

Referencing offset: -0.23 ppm, Outliers: 10 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	TSP	methyl carbon	internal	direct	1.0
¹H	TSP	methyl protons	internal	direct	1.0
¹⁵N	TSP	methyl protons	na	indirect	0.101329

Referencing offset: -0.23 ppm, Outliers: 10 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	TSP	methyl carbon	internal	direct	1.0
¹H	TSP	methyl protons	internal	direct	1.0
¹⁵N	TSP	methyl protons	na	indirect	0.101329

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	TSP	methyl carbon	internal	direct	1.0
¹H	TSP	methyl protons	internal	direct	1.0
¹⁵N	TSP	methyl protons	na	indirect	0.101329

Referencing offset: 0.77 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5LW4, Strand ID: A Detail

Release date

2016-04-24

Citation

1H, 13C, 15N resonance assignment of the chitin-active lytic polysaccharide monooxygenase BlLPMO10A from Bacillus licheniformis
Courtade, G., Balzer, S., Forsberg, Z., Vaaje-Kolstad, G., Eijsink, V.G.H., Aachmann, F.L.
Biomol. NMR Assignments (2016)

Related entities 1. BlLPMO10A, : 1 : 1 : 52 entities Detail

Experiments performed 18 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

3 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

4 3D HCACO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

5 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

6 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

7 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

8 3D CBCANH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

9 3D HBHA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

10 3D HBHANH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
1	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
2	sodium phosphate	natural abundance	25 (±0.1) mM
3	sodium chloride	natural abundance	10 (±0.1) mM
4	D2O	natural abundance	10 %
5	H2O	natural abundance	90 %

11 3D HCCH-COSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
15	BlLPMO10A	natural abundance	1.0 ~ 1.5 mM
16	sodium phosphate	natural abundance	25 (±0.1) mM
17	sodium chloride	natural abundance	10 (±0.1) mM
18	D2O	natural abundance	100 %

12 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
6	BlLPMO10A	[U-98% 13C; U-98% 15N]	1.0 ~ 1.5 mM
7	sodium phosphate	natural abundance	25 (±0.1) mM
8	sodium chloride	natural abundance	10 (±0.1) mM
9	D2O	natural abundance	100 %

13 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
10	BlLPMO10A	natural abundance	1.0 ~ 1.5 mM
11	sodium phosphate	natural abundance	25 (±0.1) mM
12	sodium chloride	natural abundance	10 (±0.1) mM
13	D2O	natural abundance	10 %
14	H2O	natural abundance	90 %

14 2D 1H-1H COSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
10	BlLPMO10A	natural abundance	1.0 ~ 1.5 mM
11	sodium phosphate	natural abundance	25 (±0.1) mM
12	sodium chloride	natural abundance	10 (±0.1) mM
13	D2O	natural abundance	10 %
14	H2O	natural abundance	90 %

15 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
10	BlLPMO10A	natural abundance	1.0 ~ 1.5 mM
11	sodium phosphate	natural abundance	25 (±0.1) mM
12	sodium chloride	natural abundance	10 (±0.1) mM
13	D2O	natural abundance	10 %
14	H2O	natural abundance	90 %

16 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
15	BlLPMO10A	natural abundance	1.0 ~ 1.5 mM
16	sodium phosphate	natural abundance	25 (±0.1) mM
17	sodium chloride	natural abundance	10 (±0.1) mM
18	D2O	natural abundance	100 %

17 2D 1H-1H COSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
15	BlLPMO10A	natural abundance	1.0 ~ 1.5 mM
16	sodium phosphate	natural abundance	25 (±0.1) mM
17	sodium chloride	natural abundance	10 (±0.1) mM
18	D2O	natural abundance	100 %

18 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0

#	Name	Isotope labeling	Concentration
15	BlLPMO10A	natural abundance	1.0 ~ 1.5 mM
16	sodium phosphate	natural abundance	25 (±0.1) mM
17	sodium chloride	natural abundance	10 (±0.1) mM
18	D2O	natural abundance	100 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19984_5lw4.nef
Input source #2: Coordindates	5lw4.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
A:14:CYS:SG	A:25:CYS:SG	oxidized, CA 58.0, CB 42.8 ppm	oxidized, CA 57.7, CB 46.0 ppm	2.026

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
HGFIEKPGSRAALCSEAFGFLNLNCGSVMYEPQSLEAKKGFPHSGPADGQIASAGGLFGGILDQQSENRWFKHIMTGGEHTFTWTYTAPHNTSQWHYYIT
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HGFIEKPGSRAALCSEAFGFLNLNCGSVMYEPQSLEAKKGFPHSGPADGQIASAGGLFGGILDQQSENRWFKHIMTGGEHTFTWTYTAPHNTSQWHYYIT

-------110-------120-------130-------140-------150-------160-------170--
KKGWDPDKPLKRADFELIGAVPHDGSPASRNLSHHIYIPEDRLGYHVILAVWDVADTENAFYQVIDVDLVNK
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KKGWDPDKPLKRADFELIGAVPHDGSPASRNLSHHIYIPEDRLGYHVILAVWDVADTENAFYQVIDVDLVNK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	172	0	0	100.0

Content subtype: combined_19984_5lw4.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	1		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1759		100.0 (chain: A, length: 172)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	1503 (1)	noe	99.4 (chain: A, length: 172)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	261 (261)	.	95.9 (chain: A, length: 172)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 172, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 907
  - ¹³C chemical shifts: 675
  - ¹⁵N chemical shifts: 177
- 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	1025	907	88.5
¹³C chemical shifts	783	675	86.2
¹⁵N chemical shifts	185	177	95.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	351	350	99.7
¹³C chemical shifts	344	343	99.7
¹⁵N chemical shifts	162	161	99.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	674	557	82.6
¹³C chemical shifts	439	332	75.6
¹⁵N chemical shifts	23	16	69.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	84	81	96.4
¹³C chemical shifts	84	80	95.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	123	71	57.7
¹³C chemical shifts	118	23	19.5
¹⁵N chemical shifts	5	5	100.0

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: 172, Sequence coverage: 99.4%
- Total number of restraints: 1502
- Weight of restraints: 1.0 (1502)
- Potential type of restraints: square-well-parabolic (1502)
- Range of distance target values: 1.35, 4.62 (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: 172, Sequence coverage: 95.9%
- Total number of restraints: 261
- Total number of restraints per polymer type: 261
- Weight of restraints: 1.0 (261)
- Potential type of restraints: square-well-parabolic (261)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords AA10, cellulose, chitin, lytic polysaccharide monooxygenase (LPMO)

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Found 1 Document (0.716 seconds)

BMRB: 19984

Sample #1

Sample #2

Sample #3

Sample #4

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. BlLPMO10A, : 1 : 1 : 52 entities Detail

Experiments performed 18 experiments Detail

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NMR combined restraints 4 contents Detail