Experiment: 5JYU

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D HNCACB	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	95% H2O/5% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
2	3D HN(COCA)CB	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	95% H2O/5% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
3	3D HNCO	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	95% H2O/5% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
4	3D HN(CA)CO	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	95% H2O/5% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
5	3D HBHA(CO)NH	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	95% H2O/5% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
24	3D H(CCO)NH	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	95% H2O/5% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
23	3D 1H-15N NOESY	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	95% H2O/5% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
22	3D 1H-13C NOESY	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	99.96% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
21	3D HCCH-COSY	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	99.96% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
20	3D IPAP-HNCO(CA)	300 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	90% H2O/10% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
19	3D IPAP-HNCO(CA)	450 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	90% H2O/10% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
18	3D IPAP-HNCO	300 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	90% H2O/10% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
14	3D IPAP-HNCO	450 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	90% H2O/10% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
25	2D 1H-15N HSQC	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	95% H2O/5% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600
26	2D 1H-13C HSQC	1500 uM [U-99% 13C; U-99% 15N] pseudo receiver domain of CikA	99.96% D2O	0.1 mM	7	1 atm	25	Bruker AVANCE III 600

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	600

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	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR NIH	2.39	Schwieters, Kuszewski, Tjandra and Clore
2	peak picking	Xipp		Garrett DS, Powers R, Gronenborn AM, Clore GM. J Magn Reson. 2011 Dec;213(2):357-63. doi: 10.1016/j.jmr.2011.09.007. A common sense approach to peak picking in two-, three-, and four-dimensional spectra using automatic computer analysis of contour diagrams http://spin.niddk.nih.gov/dgarrett/Xipp/xipp.html
4	chemical shift assignment	MARS		Mars - robust automatic backbone assignment of proteins Journal of Biomolecular NMR, 2004, Volume 30, Number 1, Page 11 Young-Sang Jung, Markus Zweckstetter
5	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
6	structure calculation	X-PLOR NIH	2.39	Schwieters, Kuszewski, Tjandra and Clore

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.