BMRBj - BMREntryMaster

Found 1 Document (0.512 seconds)

BMRB: 50808

7EH3

Backbone and sidechain 1H, 13C, and 15N Chemical Shift assignments for nanobody Nb23

Authors

Percipalle, M., Hunashal, Y., Esposito, G.

Assembly

Nb23 monomer

Entity

1. Nb23 monomer (polymer, Thiol state: all disulfide bound), 129 monomers, 14242.62 Da Detail

QVQLQESGGG LVQAGGSLRL SCAASGRTFS SYAMAWFRQA PGKEREFVAR ISGVGTNTYY TDSVKGRVTI SRDNAKNTVY LQMNSLKPED TAVYYCAASI YGYYSDTSYY TRLNNYLYWG QGTQVTVSS

Formula weight

14242.62 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS22:SG	1:CYS96:SG

Source organism

Lama glama

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.2 %, Completeness: 83.2 %, Completeness (bb): 95.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.2 % (1211 of 1456)	85.3 % (633 of 742)	81.0 % (456 of 563)	80.8 % (122 of 151)
Backbone	95.7 % (737 of 770)	95.5 % (257 of 269)	95.7 % (358 of 374)	96.1 % (122 of 127)
Sidechain	73.3 % (588 of 802)	79.5 % (376 of 473)	69.5 % (212 of 305)	0.0 % (0 of 24)
Aromatic	49.4 % (78 of 158)	68.4 % (54 of 79)	31.2 % (24 of 77)	0.0 % (0 of 2)
Methyl	88.3 % (113 of 128)	95.3 % (61 of 64)	81.3 % (52 of 64)

1. entity 1

QVQLQESGGG LVQAGGSLRL SCAASGRTFS SYAMAWFRQA PGKEREFVAR ISGVGTNTYY TDSVKGRVTI SRDNAKNTVY LQMNSLKPED TAVYYCAASI YGYYSDTSYY TRLNNYLYWG QGTQVTVSS

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
1	Nb23 monomer	[U-100% 13C; U-100% 15N]	250 uM
2	sodium phosphate	natural abundance	10 mM
3	D2O	natural abundance	5 %
4	TRIS	natural abundance	19.5 mM
5	sodium chloride	natural abundance	21 mM

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
6	Nb23 monomer	[U-100% 13C; U-100% 15N]	290 uM
7	sodium phosphate	natural abundance	10 mM
8	D2O	natural abundance	5 %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
9	Nb23 monomer	natural abundance	190 uM
10	sodium phosphate	natural abundance	10 mM
11	D2O	natural abundance	5 %
12	sodium chloride	natural abundance	6.3 mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
13	Nb23 monomer	natural abundance	100 uM
14	sodium phosphate	natural abundance	10 mM
15	D2O	natural abundance	100 %
16	sodium chloride	natural abundance	20 mM

Sample #5

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
17	Nb23 monomer	[U-100% 13C; U-100% 15N]	175 uM
18	sodium phosphate	natural abundance	10 mM
19	D2O	natural abundance	100 %

Release date

2021-03-07

Citation

Structure of Nanobody Nb23
Percipalle, M., Hunashal, Y., Esposito, G.
Molecules (2021), 26, 3567-3567, PubMed 34207949 , DOI 10.3390/molecules26123567 , Abstract

Related entities 1. Nb23 monomer, : 1 : 226 entities Detail

Experiments performed 19 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
1	Nb23 monomer	[U-100% 13C; U-100% 15N]	250 uM
2	sodium phosphate	natural abundance	10 mM
3	D2O	natural abundance	5 %
4	TRIS	natural abundance	19.5 mM
5	sodium chloride	natural abundance	21 mM

2 2D 1H-15N TROSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
6	Nb23 monomer	[U-100% 13C; U-100% 15N]	290 uM
7	sodium phosphate	natural abundance	10 mM
8	D2O	natural abundance	5 %

3 3D CBCANH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
1	Nb23 monomer	[U-100% 13C; U-100% 15N]	250 uM
2	sodium phosphate	natural abundance	10 mM
3	D2O	natural abundance	5 %
4	TRIS	natural abundance	19.5 mM
5	sodium chloride	natural abundance	21 mM

4 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
1	Nb23 monomer	[U-100% 13C; U-100% 15N]	250 uM
2	sodium phosphate	natural abundance	10 mM
3	D2O	natural abundance	5 %
4	TRIS	natural abundance	19.5 mM
5	sodium chloride	natural abundance	21 mM

5 3D HNCA

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
1	Nb23 monomer	[U-100% 13C; U-100% 15N]	250 uM
2	sodium phosphate	natural abundance	10 mM
3	D2O	natural abundance	5 %
4	TRIS	natural abundance	19.5 mM
5	sodium chloride	natural abundance	21 mM

6 3D C(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
1	Nb23 monomer	[U-100% 13C; U-100% 15N]	250 uM
2	sodium phosphate	natural abundance	10 mM
3	D2O	natural abundance	5 %
4	TRIS	natural abundance	19.5 mM
5	sodium chloride	natural abundance	21 mM

7 3D H(CCO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
6	Nb23 monomer	[U-100% 13C; U-100% 15N]	290 uM
7	sodium phosphate	natural abundance	10 mM
8	D2O	natural abundance	5 %

8 3D HBHA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
1	Nb23 monomer	[U-100% 13C; U-100% 15N]	250 uM
2	sodium phosphate	natural abundance	10 mM
3	D2O	natural abundance	5 %
4	TRIS	natural abundance	19.5 mM
5	sodium chloride	natural abundance	21 mM

9 3D HNCO

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
1	Nb23 monomer	[U-100% 13C; U-100% 15N]	250 uM
2	sodium phosphate	natural abundance	10 mM
3	D2O	natural abundance	5 %
4	TRIS	natural abundance	19.5 mM
5	sodium chloride	natural abundance	21 mM

10 3D HN(CA)CO

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
9	Nb23 monomer	natural abundance	190 uM
10	sodium phosphate	natural abundance	10 mM
11	D2O	natural abundance	5 %
12	sodium chloride	natural abundance	6.3 mM

11 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
9	Nb23 monomer	natural abundance	190 uM
10	sodium phosphate	natural abundance	10 mM
11	D2O	natural abundance	5 %
12	sodium chloride	natural abundance	6.3 mM

12 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
6	Nb23 monomer	[U-100% 13C; U-100% 15N]	290 uM
7	sodium phosphate	natural abundance	10 mM
8	D2O	natural abundance	5 %

13 2D HBCBCGCDHD

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
17	Nb23 monomer	[U-100% 13C; U-100% 15N]	175 uM
18	sodium phosphate	natural abundance	10 mM
19	D2O	natural abundance	100 %

14 2D HBCBCGCDCEHE

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
17	Nb23 monomer	[U-100% 13C; U-100% 15N]	175 uM
18	sodium phosphate	natural abundance	10 mM
19	D2O	natural abundance	100 %

15 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
13	Nb23 monomer	natural abundance	100 uM
14	sodium phosphate	natural abundance	10 mM
15	D2O	natural abundance	100 %
16	sodium chloride	natural abundance	20 mM

16 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
17	Nb23 monomer	[U-100% 13C; U-100% 15N]	175 uM
18	sodium phosphate	natural abundance	10 mM
19	D2O	natural abundance	100 %

17 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
17	Nb23 monomer	[U-100% 13C; U-100% 15N]	175 uM
18	sodium phosphate	natural abundance	10 mM
19	D2O	natural abundance	100 %

18 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
6	Nb23 monomer	[U-100% 13C; U-100% 15N]	290 uM
7	sodium phosphate	natural abundance	10 mM
8	D2O	natural abundance	5 %

19 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.95

#	Name	Isotope labeling	Concentration
17	Nb23 monomer	[U-100% 13C; U-100% 15N]	175 uM
18	sodium phosphate	natural abundance	10 mM
19	D2O	natural abundance	100 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50808_3.str
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)
1:22:CYS:SG	1:96:CYS:SG	reduced, CA 57.691, CB 29.618 ppm	reduced, CA 56.244, CB 28.767 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr50808_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1330		99.2 (chain: 1, length: 129)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 129, Sequence coverage: 99.2%
- Total number of assignments
  - ¹H chemical shifts: 754
  - ¹³C chemical shifts: 455
  - ¹⁵N chemical shifts: 121
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	269	256	95.2
¹³C chemical shifts	258	243	94.2
¹⁵N chemical shifts	127	121	95.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	66	61	92.4
¹³C chemical shifts	66	52	78.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	742	632	85.2
¹³C chemical shifts	563	455	80.8
¹⁵N chemical shifts	151	121	80.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	473	376	79.5
¹³C chemical shifts	305	212	69.5
¹⁵N chemical shifts	24	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	79	54	68.4
¹³C chemical shifts	77	24	31.2
¹⁵N chemical shifts	2	0	0.0

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Found 1 Document (0.512 seconds)

BMRB: 50808

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Related entities 1. Nb23 monomer, : 1 : 226 entities Detail

Experiments performed 19 experiments Detail

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Chemical shift validation 3 contents Detail