Experiment: 6TWR

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N TOCSY	1 mM [U-99% 15N] LicT CAT-PRD1 mutant, 200 mM sodium chloride, 0.5 mM EDTA, 0.2 mM Benzamidine, 10 mM TRIS, 1 mM DTT	90% H2O/10% D2O	200 mM	8	1 atm	308	Bruker AVANCE III 800
2	3D 1H-15N NOESY	1 mM [U-99% 15N] LicT CAT-PRD1 mutant, 200 mM sodium chloride, 0.5 mM EDTA, 0.2 mM Benzamidine, 10 mM TRIS, 1 mM DTT	90% H2O/10% D2O	200 mM	8	1 atm	308	Bruker AVANCE III 800
3	3D CBCA(CO)NH	0.8 mM [U-99% 13C; U-99% 15N] LicT CAT-PRD1 mutant, 10 mM sodium phosphate, 200 mM NaCl, 0.2 mM EDTA, 0.2 mM DTT, 0.2 mM benzamidine	90% H2O/10% D2O	200 mM	6.4	1 atm	303	Bruker AVANCE III 800
4	3D HN(CO)CA	0.8 mM [U-99% 13C; U-99% 15N] LicT CAT-PRD1 mutant, 200 mM sodium chloride, 10 mM TRIS, 0.5 mM EDTA, 0.2 mM benzamidine, 1 mM DTT	90% H2O/10% D2O	200 mM	6.4	1 atm	303	Bruker AVANCE III 800
5	3D HNCA	0.8 mM [U-99% 13C; U-99% 15N] LicT CAT-PRD1 mutant, 10 mM sodium phosphate, 200 mM NaCl, 0.2 mM EDTA, 0.2 mM DTT, 0.2 mM benzamidine	90% H2O/10% D2O	200 mM	6.4	1 atm	303	Bruker AVANCE III 800
6	2D 1H-13C Filtered NOESY	0.380 mM [U-99% 13C; U-99% 15N] CAT-PRD1 mutant, 200 mM sodium chloride, 10 mM NA TRIS, 0.2 mM EDTA, 0.2 mM Benzamidine, 1 mM DTT	90% H2O/10% D2O	200 mM	6.4	1 atm	303	Bruker AVANCE III 800
7	3D HNCO	0.8 mM [U-99% 13C; U-99% 15N] LicT CAT-PRD1 mutant, 200 mM sodium chloride, 10 mM TRIS, 0.5 mM EDTA, 0.2 mM benzamidine, 1 mM DTT	90% H2O/10% D2O	200 mM	6.4	1 atm	303	Bruker AVANCE III 800
8	3D HNCA	0.8 mM [U-99% 13C; U-99% 15N] LicT CAT-PRD1 mutant, 200 mM sodium chloride, 10 mM TRIS, 0.5 mM EDTA, 0.2 mM benzamidine, 1 mM DTT	90% H2O/10% D2O	200 mM	8	1 atm	308	Bruker AVANCE III 800
9	3D CBCA(CO)NH	0.8 mM [U-99% 13C; U-99% 15N] LicT CAT-PRD1 mutant, 200 mM sodium chloride, 10 mM TRIS, 0.5 mM EDTA, 0.2 mM benzamidine, 1 mM DTT	90% H2O/10% D2O	200 mM	8	1 atm	308	Bruker AVANCE III 800
10	3D HNCACB	0.8 mM [U-99% 13C; U-99% 15N] LicT CAT-PRD1 mutant, 200 mM sodium chloride, 10 mM TRIS, 0.5 mM EDTA, 0.2 mM benzamidine, 1 mM DTT	90% H2O/10% D2O	200 mM	8	1 atm	308	Bruker AVANCE III 800
11	3D HCCH-TOCSY	0.8 mM [U-99% 13C; U-99% 15N] LicT CAT-PRD1 mutant, 200 mM sodium chloride, 10 mM TRIS, 0.5 mM EDTA, 0.2 mM benzamidine, 1 mM DTT	90% H2O/10% D2O	200 mM	8	1 atm	308	Bruker AVANCE III 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	800

NMR Refinement
Method	Details	Software
simulated annealing		CNS

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.6	Bruker Biospin
2	structure calculation	CYANA	3.0	Guntert, Mumenthaler and Wuthrich
3	data analysis	Gifa	5.0	Delsuc
4	structure calculation	CNS	3.1	Brunger, Adams, Clore, Gros, Nilges and Read
5	refinement	CNS	Xplor	Brunger, Adams, Clore, Gros, Nilges and Read
6	chemical shift assignment	Gifa		Delsuc
7	peak picking	Gifa		Delsuc

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.