Experiment: 2M32

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-98% 13C; U-98% 15N] Alpha-1 integrin, 2.4 mM GLOGEN, 50 mM HEPES, 50 mM NaCl, 5 mM MgCl2	90% H2O/10% D2O	0.1	7.4	ambient	298
2	3D HNCA	1.2 mM [U-98% 13C; U-98% 15N] Alpha-1 integrin, 2.4 mM GLOGEN, 50 mM HEPES, 50 mM NaCl, 5 mM MgCl2	90% H2O/10% D2O	0.1	7.4	ambient	298
3	3D HN(CO)CA	1.2 mM [U-98% 13C; U-98% 15N] Alpha-1 integrin, 2.4 mM GLOGEN, 50 mM HEPES, 50 mM NaCl, 5 mM MgCl2	90% H2O/10% D2O	0.1	7.4	ambient	298
4	3D HNCACB	1.2 mM [U-98% 13C; U-98% 15N] Alpha-1 integrin, 2.4 mM GLOGEN, 50 mM HEPES, 50 mM NaCl, 5 mM MgCl2	90% H2O/10% D2O	0.1	7.4	ambient	298
5	3D HNCO	1.2 mM [U-98% 13C; U-98% 15N] Alpha-1 integrin, 2.4 mM GLOGEN, 50 mM HEPES, 50 mM NaCl, 5 mM MgCl2	90% H2O/10% D2O	0.1	7.4	ambient	298
6	3D HBHA(CO)NH	1.2 mM [U-98% 13C; U-98% 15N] Alpha-1 integrin, 2.4 mM GLOGEN, 50 mM HEPES, 50 mM NaCl, 5 mM MgCl2	90% H2O/10% D2O	0.1	7.4	ambient	298
7	3D 1H-15N NOESY	1.2 mM [U-98% 13C; U-98% 15N] Alpha-1 integrin, 2.4 mM GLOGEN, 50 mM HEPES, 50 mM NaCl, 5 mM MgCl2	90% H2O/10% D2O	0.1	7.4	ambient	298
8	3D 1H-13C NOESY aliphatic	1.2 mM [U-98% 13C; U-98% 15N] Alpha-1 integrin, 2.4 mM GLOGEN, 50 mM HEPES, 50 mM NaCl, 5 mM MgCl2	90% H2O/10% D2O	0.1	7.4	ambient	298
9	3D 1H-13C NOESY aromatic	1.2 mM [U-98% 13C; U-98% 15N] Alpha-1 integrin, 2.4 mM GLOGEN, 50 mM HEPES, 50 mM NaCl, 5 mM MgCl2	90% H2O/10% D2O	0.1	7.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	800
2	Bruker	Avance	900

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
2	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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.