Experiment: 2KQA

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
2	2D 1H-13C HSQC	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
3	3D CBCA(CO)NH	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
4	3D HNCO	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
5	3D HNCA	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
6	3D HNCACB	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
7	3D CBCA(CO)NH	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
8	3D HN(CO)CA	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
9	3D 1H-15N TOCSY	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
10	3D 1H-13C NOESY	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
11	3D 1H-15N NOESY	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
12	2D 1H-15N HSQC	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293
13	3D HACACO	0.7 mM [U-100% 13C; U-100% 15N] Cerato-Platanin	95% H2O/5% D2O	10	5.8	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	Avance	700
2	Varian	INOVA	600
3	Varian	INOVA	500

NMR Refinement
Method	Details	Software
simulated annealing	Slightly modified to incorporate RDCs	X-PLOR_NIH

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	X-PLOR_NIH		Schwieters, Kuszewski, Tjandra and Clore
2	data analysis	NMRView		Johnson, One Moon Scientific
3	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4	data analysis	AQUA		Rullmann, Doreleijers and Kaptein
5	data analysis	ProcheckNMR		Laskowski and MacArthur
6	geometry optimization	TALOS		Cornilescu, Delaglio and Bax

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.