2KJ5

Solution NMR structure of a domain from a putative phage integrase protein Nmul_A0064 from Nitrosospira multiformis, Northeast Structural Genomics Consortium Target NmR46C

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.2 mM [U-98% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
2	2D 1H-13C HSQC	1.2 mM [U-98% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
3	2D 1H-13C HSQC	1.2 mM [U-5% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
4	3D sim 15N,13C NOESY	1.2 mM [U-98% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
5	3D HNCO	1.2 mM [U-98% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
6	(4,3)D HNCABCA	1.2 mM [U-98% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
7	GFT (4,3)D CABCA(CO)NH	1.2 mM [U-98% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
8	GFT (4,3)D HABCAB(CO)NH	1.2 mM [U-98% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
9	GFT (4,3)D arom. HCCH	1.2 mM [U-98% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
10	GFT (4,3)D aliph. HCCH	1.2 mM [U-98% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
11	2D 1H-15N HSQC	1.2 mM [U-5% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298
12	2D 1H-15N TROSY	1.2 mM [U-5% 13C; U-98% 15N] NmR46C, 10 % D2O, 90 % H2O, 20 mM MES, 200 mM sodium chloride, 5 mM calcium chloride, 10 mM DTT, 50 uM DSS, 1x v/v protease inhibitors, 0.02 % sodium azide	90% H2O/10% D2O	430	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	750
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
molecular dynamics, simulated annealing		VnmrJ

NMR Ensemble Information
Conformer Selection Criteria	target function
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	VnmrJ		Varian
2	processing	NMRPipe		Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	processing	SPSCAN		Glaser
4	data analysis	XEASY		Bartels et al.
5	peak picking	XEASY		Bartels et al.
6	chemical shift assignment	XEASY		Bartels et al.
7	chemical shift assignment	AutoAssign		Zimmerman, Moseley, Kulikowski and Montelione
8	geometry optimization	TALOS		Cornilescu, Delaglio and Bax
9	chemical shift assignment	CYANA		Guntert, Mumenthaler and Wuthrich
10	structure solution	CYANA		Guntert, Mumenthaler and Wuthrich
11	refinement	CYANA		Guntert, Mumenthaler and Wuthrich
12	structure solution	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
13	refinement	CNS		Brunger, Adams, Clore, Gros, Nilges and Read
14	data analysis	MOLMOL		Koradi, Billeter and Wuthrich
15	refinement	MOLMOL		Koradi, Billeter and Wuthrich
16	structure solution	MOLMOL		Koradi, Billeter and Wuthrich
17	chemical shift assignment	AutoStructure		Huang, Tejero, Powers and Montelione
18	structure solution	AutoStructure		Huang, Tejero, Powers and Montelione
19	refinement	AutoStructure		Huang, Tejero, Powers and Montelione
20	refinement	PSVS		Bhattacharya and Montelione

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.

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2KJ5

Solution NMR structure of a domain from a putative phage integrase protein Nmul_A0064 from Nitrosospira multiformis, Northeast Structural Genomics Consortium Target NmR46C