Experiment: 2KPL

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HN(CO)CA	0.2-0.6mM [U-100% 13C; U-100% 15N] MAGI-1 PDZ1-11, 0.02-0.10mM sodium phosphate-12, 50mM sodium chloride-13, 2mM DTT-14, 0.6-1.8mM E6CT-15	90% H2O/10% D2O		6.8	ambient	295
2	3D HNCA	0.2-0.6mM [U-100% 13C; U-100% 15N] MAGI-1 PDZ1-11, 0.02-0.10mM sodium phosphate-12, 50mM sodium chloride-13, 2mM DTT-14, 0.6-1.8mM E6CT-15	90% H2O/10% D2O		6.8	ambient	295
3	3D HN(COCA)CB	0.2-0.6mM [U-100% 13C; U-100% 15N] MAGI-1 PDZ1-11, 0.02-0.10mM sodium phosphate-12, 50mM sodium chloride-13, 2mM DTT-14, 0.6-1.8mM E6CT-15	90% H2O/10% D2O		6.8	ambient	295
4	3D HNCACB	0.2-0.6mM [U-100% 13C; U-100% 15N] MAGI-1 PDZ1-11, 0.02-0.10mM sodium phosphate-12, 50mM sodium chloride-13, 2mM DTT-14, 0.6-1.8mM E6CT-15	90% H2O/10% D2O		6.8	ambient	295
5	3D HNCO	0.2-0.6mM [U-100% 13C; U-100% 15N] MAGI-1 PDZ1-11, 0.02-0.10mM sodium phosphate-12, 50mM sodium chloride-13, 2mM DTT-14, 0.6-1.8mM E6CT-15	90% H2O/10% D2O		6.8	ambient	295
6	3D HCCH-TOCSY	0.2-0.6mM [U-100% 13C; U-100% 15N] MAGI-1 PDZ1-11, 0.02-0.10mM sodium phosphate-12, 50mM sodium chloride-13, 2mM DTT-14, 0.6-1.8mM E6CT-15	90% H2O/10% D2O		6.8	ambient	295
7	3D HCCH-COSY	0.2-0.6mM [U-100% 13C; U-100% 15N] MAGI-1 PDZ1-11, 0.02-0.10mM sodium phosphate-12, 50mM sodium chloride-13, 2mM DTT-14, 0.6-1.8mM E6CT-15	90% H2O/10% D2O		6.8	ambient	295
8	3D 1H-15N NOESY	0.2-0.6mM [U-15N] MAGI-1 PDZ1-6, 0.02-0.10mM sodium phosphate-7, 50mM sodium chloride-8, 2mM DTT-9, 0.6-1.8mM E6CT-10	90% H2O/10% D2O		6.8	ambient	295
9	3D 1H-15N TOCSY	0.2-0.6mM [U-15N] MAGI-1 PDZ1-6, 0.02-0.10mM sodium phosphate-7, 50mM sodium chloride-8, 2mM DTT-9, 0.6-1.8mM E6CT-10	90% H2O/10% D2O		6.8	ambient	295
10	3D 1H-13C NOESY	0.2-0.6mM [U-15N] MAGI-1 PDZ1-6, 0.02-0.10mM sodium phosphate-7, 50mM sodium chloride-8, 2mM DTT-9, 0.6-1.8mM E6CT-10	90% H2O/10% D2O		6.8	ambient	295
11	2D 1H-1H TOCSY	0.2-0.6mM MAGI-1 PDZ1-1, 0.02-0.10mM sodium phosphate-2, 50mM sodium chloride-3, 2mM DTT-4, 0.6-1.8mM E6CT-5	90% H2O/10% D2O		6.8	ambient	295
12	2D 1H-1H NOESY	0.2-0.6mM MAGI-1 PDZ1-1, 0.02-0.10mM sodium phosphate-2, 50mM sodium chloride-3, 2mM DTT-4, 0.6-1.8mM E6CT-5	90% H2O/10% D2O		6.8	ambient	295
13	2D 15N T1	0.2-0.6mM [U-15N] MAGI-1 PDZ1-6, 0.02-0.10mM sodium phosphate-7, 50mM sodium chloride-8, 2mM DTT-9, 0.6-1.8mM E6CT-10	90% H2O/10% D2O		6.8	ambient	295
14	2D 15N T2	0.2-0.6mM [U-15N] MAGI-1 PDZ1-6, 0.02-0.10mM sodium phosphate-7, 50mM sodium chloride-8, 2mM DTT-9, 0.6-1.8mM E6CT-10	90% H2O/10% D2O		6.8	ambient	295
15	2D 1H-15N NOE	0.2-0.6mM [U-15N] MAGI-1 PDZ1-6, 0.02-0.10mM sodium phosphate-7, 50mM sodium chloride-8, 2mM DTT-9, 0.6-1.8mM E6CT-10	90% H2O/10% D2O		6.8	ambient	295
16	3D 12C-filtered 13C-edited NOESY	0.2-0.6mM [U-100% 13C; U-100% 15N] MAGI-1 PDZ1-11, 0.02-0.10mM sodium phosphate-12, 50mM sodium chloride-13, 2mM DTT-14, 0.6-1.8mM E6CT-15	90% H2O/10% D2O		6.8	ambient	295

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

NMR Refinement
Method	Details	Software
molecular dynamics	NMR_WATERREFINE protocol	XwinNMR

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	64
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	XwinNMR		Bruker Biospin
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer, Bax
3	chemical shift assignment	XEASY	CARA	Bartels et al.
4	structure solution	ATNOS-CANDID		Herrmann, Guntert, Wuthrich
5	refinement	X-PLOR NIH		Schwieters, Kuszewski, Tjandra, Clore

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.