Experiment: 6LQZ

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 800
2	2D 1H-13C HSQC aliphatic	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 800
3	2D 1H-13C HSQC aromatic	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 800
4	3D HNCO	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 600
5	3D HNCACO	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 600
6	3D HN(CO)CA	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 600
12	3D HNCA	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 600
11	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 600
10	3D HNCACB	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 600
9	3D CBCA(CO)NH	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 600
8	3D HBHA(CO)NH	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 600
7	3D HNHA	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 600
16	3D HCCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 800
15	3D CCH-TOCSY	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 800
14	3D 1H-15N NOESY	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 800
13	3D 1H-13C NOESY aliphatic	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 800
17	3D 1H-13C NOESY aromatic	1 mM [U-100% 13C; U-100% 15N] Taf14ET, 1.5 mM [U-100% 13C; U-100% 15N] Sth1EBMC, 20 mM Phosphate buffer, 100 mM sodium chloride, 1 % v/v inhabitor cocktail, 0.04 % sodium azide	90% H2O/10% D2O	100 mM	7.0	1 atm	298	Agilent DD2 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Agilent	DD2	800
2	Agilent	DD2	600

NMR Refinement
Method	Details	Software
simulated annealing		CNS

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

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	data analysis	Sparky		Goddard
3	chemical shift assignment	PINE		Bahrami, Markley, Assadi, and Eghbalnia
4	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
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 R01GM133198.