2JMH

NMR solution structure of Blo t 5, a major mite allergen from Blomia tropicalis

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNHA	1 mM [U-13C, U-15N] Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide, 90% H2O, 10% D2O	90% H2O/10% D2O		7.5		295
2	3D 1H-15N NOESY	1 mM [U-13C, U-15N] Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide, 90% H2O, 10% D2O	90% H2O/10% D2O		7.5		295
3	3D 1H-13C NOESY	1 mM [U-13C, U-15N] Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide, 90% H2O, 10% D2O	90% H2O/10% D2O		7.5		295
4	2D 1H-1H NOESY	1 mM Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide	100% D2O		7.5		295
5	15N HSQC	1 mM [U-15N] Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide, 90% H2O, 10% D2O	90% H2O/10% D2O		7.5		295
6	Tocsy HSQC	1 mM [U-15N] Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide, 90% H2O, 10% D2O	90% H2O/10% D2O		7.5		295
7	15N edited NOESY-HSQC	1 mM [U-15N] Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide, 90% H2O, 10% D2O	90% H2O/10% D2O		7.5		295
8	HMBC	1 mM [U-15N] Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide, 90% H2O, 10% D2O	90% H2O/10% D2O		7.5		295
9	HMQC	1 mM [U-15N] Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide, 90% H2O, 10% D2O	90% H2O/10% D2O		7.5		295
10	13C Constant Time HSQC	0.8 mM [U-10% 13C] Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide	100% D2O		7.5		295
11	15N HSQC	0.8 mM [15N]-Lys,Leu Blo t 5, 50 mM Potassium Phosphate, 100 mM Sodium Chloride, 2 mM EDTA, 0.001 % Sodium Azide, 90% H2O, 10% D2O	90% H2O/10% D2O		7.5		295

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	600
2	Bruker	AVANCE	500
3	Bruker	AVANCE	800
4	Bruker	DRX	600

NMR Refinement
Method	Details	Software
torsion angle dynamics	Model 21 is the average structure created in MolMol without energy minimization. Model 1 should be treated as the representative conformer.	CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	21
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
2	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
3	structure solution	Sparky	3.112	Goddard
4	data analysis	Sparky	3.112	Goddard
5	collection	XwinNMR	3.5	Bruker Biospin

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.