Experiment: 2K95

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 11ECHO NOESY	1 mM PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 95 % H2O, 5 % D2O	95% H2O/5% D2O		6.3	ambient	283
2	2D watergate NOESY	1 mM PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 95 % H2O, 5 % D2O	95% H2O/5% D2O		6.3	ambient	283
3	2D 1H-13C S3CT HSQC	1 mM [U-98% 13C; U-98% 15N] PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 100 % D2O	100% D2O		6.3	ambient	293
4	2D 1H-13C HSQC	1 mM [U-13C; U-15N]-Ade, [U-13C; U-15N]-Ura PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 100 % D2O, 0.2 % sodium azide	100% D2O		6.3	ambient	293
5	2D 1H-13C HSQC	1 mM [U-13C; U-15N]-Gua, [U-13C; U-15N]-Cyt PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 100 % D2O, 0.2 % sodium azide	100% D2O		6.3	ambient	293
6	2D 15N CPMG NOESY	1 mM [U-98% 13C; U-98% 15N] PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 95 % H2O, 5 % D2O	95% H2O/5% D2O		6.3	ambient	283
7	2D TOCSY	1 mM PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 100 % D2O	100% D2O		6.3	ambient	293
8	2D 15N HMQC	1 mM [U-98% 13C; U-98% 15N] PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 95 % H2O, 5 % D2O	95% H2O/5% D2O		6.3	ambient	283
9	2D NOESY	1 mM [U-13C; U-15N]-Ade, [U-13C; U-15N]-Ura PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 100 % D2O, 0.2 % sodium azide	100% D2O		6.3	ambient	293
10	2D NOESY	1 mM [U-13C; U-15N]-Gua, [U-13C; U-15N]-Cyt PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 100 % D2O, 0.2 % sodium azide	100% D2O		6.3	ambient	293
11	2D JNN-HNN COSY	1 mM [U-98% 13C; U-98% 15N] PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 95 % H2O, 5 % D2O	95% H2O/5% D2O		6.3	ambient	283
12	2D HCCH COSY	1 mM [U-98% 13C; U-98% 15N] PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 100 % D2O	100% D2O		6.3	ambient	293
13	3D HCCH-TOCSY	1 mM [U-98% 13C; U-98% 15N] PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 100 % D2O	100% D2O		6.3	ambient	293
14	2D 13C filtered/edited NOESYs	1 mM [U-98% 13C; U-98% 15N] PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 100 % D2O	100% D2O		6.3	ambient	293
15	3D 13C HSQC NOESY	1 mM [U-98% 13C; U-98% 15N] PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 100 % D2O	100% D2O		6.3	ambient	293
16	2D 1H-15N HSQC	1 mM [U-98% 13C; U-98% 15N] PKWT, 10 mM sodium phosphate, 200 mM potassium chloride, 50 uM EDTA, 95 % H2O, 5 % D2O	95% H2O/5% D2O		6.3	ambient	283

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	600
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		X-PLOR NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	200
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	X-PLOR NIH	2.9.8	Schwieters, Kuszewski, Tjandra and Clore
2	refinement	X-PLOR NIH	2.9.8	Schwieters, Kuszewski, Tjandra and Clore
3	data analysis	MOLMOL	2K.2	Koradi, Billeter and Wuthrich
4	data analysis	Sparky		Goddard
5	chemical shift assignment	Sparky		Goddard
6	chemical shift assignment	XwinNMR	3.5	Bruker Biospin
7	processing	XwinNMR	3.5	Bruker Biospin
8	collection	XwinNMR	3.5	Bruker Biospin

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.