Experiment: 2LUT

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	10 mM sodium phosphate, 0.1 mM sodium azide, 100 mM sodium chloride, 1 mM EDTA, 0.8 mM [U-100% 13C; U-100% 15N] protein, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	303
2	2D 1H-13C HSQC	10 mM sodium phosphate, 0.1 mM sodium azide, 100 mM sodium chloride, 1 mM EDTA, 0.8 mM [U-100% 13C; U-100% 15N] protein, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	303
3	3D HN(CO)CA	10 mM sodium phosphate, 0.1 mM sodium azide, 100 mM sodium chloride, 1 mM EDTA, 0.8 mM [U-100% 13C; U-100% 15N] protein, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	303
4	3D HNCA	10 mM sodium phosphate, 0.1 mM sodium azide, 100 mM sodium chloride, 1 mM EDTA, 0.8 mM [U-100% 13C; U-100% 15N] protein, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	303
5	3D MQ-(H)CCH-TOCSY	10 mM sodium phosphate, 0.1 mM sodium azide, 100 mM sodium chloride, 1 mM EDTA, 0.8 mM [U-100% 13C; U-100% 15N] protein, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	303
6	13C/ 15N edited-NOESY	10 mM sodium phosphate, 0.1 mM sodium azide, 100 mM sodium chloride, 1 mM EDTA, 0.8 mM [U-100% 13C; U-100% 15N] protein, 95% H2O, 5% D2O	95% H2O/5% D2O		6.5	ambient	303

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	800

NMR Refinement
Method	Details	Software
simulated annealing	NOE distance refinement using CYANA 2.1. Hydrogen bond restraints using H-D exchange experiment	CYANA

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	10
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	2.1	Guntert P.
2	processing	NMRPipe	1	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	data analysis	NMRView	5.04	Johnson, One Moon Scientific
4	geometry optimization	TALOS		Cornilescu, Delaglio and Bax

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.