Experiment: 7KIX

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D 1H-15N NOESY	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800
2	3D 1H-13C NOESY	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800
3	2D 1H-13C HSQC	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800
4	3D HNCO	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800
5	3D HNCACB	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800
6	3D CBCA(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800
7	3D H(CCO)NH	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800
8	3D C(CO)NH	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800
9	2D 1H-15N HSQC	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 500
10	2D 1H-13C HSQC aromatic	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800
11	3D 1H-13C NOESY aliphatic	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800
12	3D HCCH-TOCSY	1.0 mM [U-100% 13C; U-100% 15N] anti-CRISPR	90% H2O/10% D2O	200 mM	6.8	AMBIENT	298	Varian INOVA 800

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
torsion angle dynamics		CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	50
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	2.1	Schmidt
2	chemical shift assignment	Sparky	2.1	Goddard
3	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	peak picking	Sparky		Goddard
5	peak picking	PINE-SPARKY		Goddard

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 R01GM157729.