Experiment: 2L52

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298
2	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298
3	3D 1H-13C NOESY	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298
4	4D APSY-HACANH	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298
5	5D APSY-CBCACONH	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298
6	5D APSY-HACACONH	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298
7	5D APSY-HC(CC-TOCSY)CONH	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298
8	4D APSY-HCCH-COSY	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298
9	4D aromatic APSY-HCCH-COSY	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298
10	4D APSY-HBCB(CG)CDHD	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298
11	2D 1H-15N HSQC	1 mM [U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	100% D2O	0.1	6.8	ambient	298
12	2D 15N{1H}-NOE-[15N,1H]-HSQC	1 mM [U-99% 13C; U-99% 15N] protein, 150 mM sodium chloride, 20 mM sodium phosphate, 0.1 mM EDTA	90% H2O/10% D2O	0.1	6.8	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	900
2	Bruker	AVANCE	600
3	Bruker	AVANCE	500
4	Bruker	AVANCE	700

NMR Refinement
Method	Details	Software
torsion angle dynamics, simulated annealing	The ensemble of 20 CYANA lowest target function conformers was minimized in AMBER using the rna.ff99 forcefield and generalized born solvent model.	Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	120
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	Amber	8	Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and KOLLMANN
2	structure solution	CYANA	3	CYANA (Peter Guntert)
3	peak picking	UNIO	10	(Torsten Herrmann)
4	structure solution	UNIO	10	(Torsten Herrmann)
5	chemical shift assignment	CARA	1.8	Keller and Wuthrich
6	data analysis	CARA	1.8	Keller and Wuthrich
7	peak picking	GAPRO	0.9.8	Sebastian Hiller & Gerhard Wider
8	chemical shift assignment	GAPRO	0.9.8	Sebastian Hiller & Gerhard Wider
9	processing	TopSpin	2.1	Bruker Biospin
10	data analysis	MOLMOL	2.2K	Koradi, Billeter and Wuthrich
11	chemical shift assignment	MATCH		Herrmann and Wuthrich

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.