Experiment: 2LPC

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
2	2D 1H-13C HSQC	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
3	3D CBCA(CO)NH	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
4	3D C(CO)NH	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
5	3D HNCO	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
6	3D HNCA	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
7	3D HNCACB	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
8	3D HN(CO)CA	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
9	3D H(CCO)NH	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
10	3D HCCH-TOCSY	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
11	3D 1H-15N NOESY	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
12	3D 1H-15N TOCSY	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298
13	3D 1H-13C NOESY	1.5 - 1.7 mM [U-98% 13C; U-98% 15N] BCL-XL, 5 mM sodium phosphate, 5 mM 2-mercaptoethanol	90% H2O/10% D2O	5	7.3	AMBIENT	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	21
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CNS		Brunger A. T. et.al.
2	structure solution, refinment	ARIA	2.3	Linge, O'Donoghue and Nilges
3	refinement	ARIA	2.3	Linge, O'Donoghue and Nilges
4	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax

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.