Experiment: 2M05

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
2	3D HNCA	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
3	3D HNCO	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
4	3D HN(CO)CA	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
5	3D HNCACB	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
6	3D HBHA(CO)NH	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
7	3D HCCH-TOCSY	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
8	3D C(CO)NH	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
9	3D 1H-15N NOESY	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
10	3D 1H-13C NOESY aliphatic	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
11	2D 1H-1H NOESY	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303
12	3D CBCA(CO)NH	0.5 mM APL-1, 0.5 mM [U-100% 15N] APL-1, 0.5 mM [U-100% 13C; U-100% 15N] APL-1	90% H2O/10% D2O	10	6.9	ambient	303

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

NMR Refinement
Method	Details	Software
DGSA-distance geometry simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	256
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin		Bruker AG
2	data analysis	XEASY		Bartels et al.
3	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	XPLOR-NIH		Schwieters, Kuszewski, Tjandra and Clore

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.