1H2O | pdb_00001h2o

SOLUTION STRUCTURE OF THE MAJOR CHERRY ALLERGEN PRU AV 1 MUTANT E45W

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D-NOESY	90% H2O / 10% D2O		50 mM	7	1 atm	298
2	1H	90% H2O / 10% D2O		50 mM	7	1 atm	298
3	15N-HSQC	90% H2O / 10% D2O		50 mM	7	1 atm	298
4	HNHA	90% H2O / 10% D2O		50 mM	7	1 atm	298
5	3D-1H	90% H2O / 10% D2O		50 mM	7	1 atm	298
6	15N-TOCSY-HSQC	90% H2O / 10% D2O		50 mM	7	1 atm	298
7	3D-1H	90% H2O / 10% D2O		50 mM	7	1 atm	298
8	15N-NOESY-HSQC	90% H2O / 10% D2O		50 mM	7	1 atm	298
9	3D-1H	90% H2O / 10% D2O		50 mM	7	1 atm	298
10	15N/1H	90% H2O / 10% D2O		50 mM	7	1 atm	298
11	15N-HMQC-NOESY-HSQC	90% H2O / 10% D2O		50 mM	7	1 atm	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DMX	750

NMR Refinement
Method	Details	Software
simulated annealing		Xplor-NIH

NMR Ensemble Information
Conformer Selection Criteria	LOWEST ENERGY
Conformers Calculated Total Number	60
Conformers Submitted Total Number	24
Representative Model	1 (n/a)

Additional NMR Experimental Information
Details	THE CHANGES IN STRUCTURE COMPARED TO PRU AV 1 WT WERE DETERMINED USING DOUBLE-RESONANCE NMR SPECTROSCOPY ON 15N-LABELED PRU AV 1 E45W

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Xplor-NIH	1.2.1	BRUNGER, CLORE, KUSZEWSKI, SCHWIETERS, TJ
2	structure solution	NDEE
3	structure solution	NMRView	5.0.4
4	structure solution	Xplor-NIH	1.2.1

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 R01GM157729.