Experiment: 1FMH

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	DQF-COSY	2.1 mM AB zipper; 90% H2O, 10% D2O	90% H2O/10% D2O	10 mM	5.65	ambient	310
2	2D TOCSY	2.1 mM AB zipper; 90% H2O, 10% D2O	90% H2O/10% D2O	10 mM	5.65	ambient	310
3	2D NOESY	2.1 mM AB zipper; 90% H2O, 10% D2O	90% H2O/10% D2O	10 mM	5.65	ambient	310

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	800

NMR Refinement
Method	Details	Software
1. DISTANCE GEOMETRY/REGULARIZATION, 2. SIMULATED ANNEALING, 3. MOLECULAR DYNAMICS SIMULATION INCLUDING 8 ANGSTROMS WATER SHELL	STRUCTURES WERE CALCULATED ON THE BASIS OF 1494 NOE DERIVED DISTANCE CONSTRAINTS AND 52 PHI ANGLE RESTRAINTS	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations,structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	25
Representative Model	14 (closest to the average)

Additional NMR Experimental Information
Details	STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR	2.6	BRUKER
2	processing	Felix	98	Molecular Simulations, Inc.
3	structure solution	X-PLOR	3.851	Brunger
4	refinement	X-PLOR	3.851	Brunger

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.