BMRBj - BMREntryMaster

Found 1 Document (0.677 seconds)

BMRB: 19553

2MFK

NMR solution structure of chitin-binding domain from dust mite group XII allergen Blo t 12.

Authors

Naik, M.T., Kung, C.C-H., Huang, T.

Assembly

Blo 1 12 CBD domain

Entity

1. Blo 1 12 CBD domain (polymer, Thiol state: all disulfide bound), 69 monomers, 7518.565 Da Detail

GPLGSDLIVH EGGKTYHVVC HEEGPIPHPG NVHKYIICSK SGSLWYITVM PCSIGTKFDP ISRNCVLDN

Formula weight

7518.565 Da

Entity Connection

disulfide 2 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS20:SG	1:CYS38:SG
2	disulfide	sing	1:CYS52:SG	1:CYS65:SG

Source organism

Blomia tropicalis

Exptl. method

solution NMR

Refine. method

torsion angle dynamics, DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 97.0 %, Completeness (bb): 97.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.0 % (756 of 779)	98.3 % (395 of 402)	95.2 % (295 of 310)	98.5 % (66 of 67)
Backbone	97.8 % (393 of 402)	99.3 % (139 of 140)	96.5 % (192 of 199)	98.4 % (62 of 63)
Sidechain	96.8 % (424 of 438)	97.7 % (256 of 262)	95.3 % (164 of 172)	100.0 % (4 of 4)
Aromatic	78.8 % (52 of 66)	81.8 % (27 of 33)	75.0 % (24 of 32)	100.0 % (1 of 1)
Methyl	100.0 % (74 of 74)	100.0 % (37 of 37)	100.0 % (37 of 37)

1. entity

GPLGSDLIVH EGGKTYHVVC HEEGPIPHPG NVHKYIICSK SGSLWYITVM PCSIGTKFDP ISRNCVLDN

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 (±0.1) K, pH 6.0 (±0.1), Details 13C, 15N Blo t 12 CBD

#	Name	Isotope labeling	Concentration
1	Blo t 12 CBD	[U-100% 13C; U-100% 15N]	1 (±0.05) mM
2	potassium phosphate	natural abundance	50 (±1.0) mM
3	sodium chloride	natural abundance	100 (±1.0) mM
4	H2O	natural abundance	90 (±1.0) %
5	D2O	natural abundance	10 (±1.0) %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 (±0.1) K, pH 6.0 (±0.1), Details 15N Blo t 12 CBD

#	Name	Isotope labeling	Concentration
6	Blo t 12 CBD	[U-100% 15N]	1 (±0.05) mM
7	potassium phosphate	natural abundance	50 (±1.0) mM
8	sodium chloride	natural abundance	100 (±1.0) mM
9	H2O	natural abundance	90 (±1.0) %
10	D2O	natural abundance	10 (±1.0) %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 (±0.1) K, pH 6.0 (±0.1), Details 15N Blo t 12 CBD in Pf1 phage alignment medium.

#	Name	Isotope labeling	Concentration
11	Blo t 12 CBD	[U-100% 15N]	1 (±0.05) mM
12	potassium phosphate	natural abundance	50 (±1.0) mM
13	sodium chloride	natural abundance	100 (±1.0) mM
14	Pf1 phage	natural abundance	11 (±0.1) mg/mL
15	H2O	natural abundance	90 (±0.1) %
16	D2O	natural abundance	10 (±0.1) %

LACS Plot; CA

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

Referencing offset: -0.34 ppm, Outliers: 2 Detail

LACS Plot; CB

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

Referencing offset: -0.34 ppm, Outliers: 2 Detail

LACS Plot; HA

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

Referencing offset: -0.04 ppm, Outliers: 2 Detail

LACS Plot; CO

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

Referencing offset: -2.67 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2014-11-16

Citation

Solution structure of Blo 1 12 CBD domain
Naik, M.T., Kung, C.C-H., Huang, T.
Not known

Related entities 1. Blo 1 12 CBD domain, : 1 : 2 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 295 (±0.1) K, pH 6.0 (±0.1), Details 15N Blo t 12 CBD

#	Name	Isotope labeling	Concentration
6	Blo t 12 CBD	[U-100% 15N]	1 (±0.05) mM
7	potassium phosphate	natural abundance	50 (±1.0) mM
8	sodium chloride	natural abundance	100 (±1.0) mM
9	H2O	natural abundance	90 (±1.0) %
10	D2O	natural abundance	10 (±1.0) %

2 2D 1H-13C HSQC