Experiment: 2L1B

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
2	2D 1H-13C HSQC	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
3	3D CBCA(CO)NH	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
4	3D HNCO	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
5	3D HNCA	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
6	3D HBHA(CO)NH	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
7	3D 1H-15N NOESY	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
8	3D 1H-13C NOESY	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
9	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
10	3D HCCH-TOCSY	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
11	13C/15N-filtered/edited NOESY	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
12	3D aro 1H-13C NOESY	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
13	3D aro HCCH-TOCSY	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298
14	3D aro (H)CCH-TOCSY	0.5 mM [U-13C; U-15N] protein, 2.7 mM peptide, 10 mM sodium phosphate, 300 mM sodium chloride, 0.5 mM PMSF, 0.5 mM TCEP, 1 mM Benzamidine	90% H2O/10% D2O	300	7.4	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	800
2	Varian	INOVA	500

NMR Refinement
Method	Details	Software
molecular dynamics		ABACUS

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	chemical shift assignment	ABACUS		(ABACUS)-Grishaev
2	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	peak picking	Sparky		Goddard
5	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read

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 R01GM157729.