2KRX

Solution NMR Structure of asl3597 from Nostoc sp. PCC7120. Northeast Structural Genomics Consortium Target ID Nsr244.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
2	2D 1H-13C HSQC	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
3	2D 1H-13C HSQC	1.1 mM [U-5% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
4	2D 1H-15N HSQC	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
5	3D 1H-15N NOESY	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
6	3D 1H-13C NOESY	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
7	4D CC NOESY	1.0 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide2	100% D2O	.2	6.5	ambient	293
8	3D HNCO	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
9	3D HNCA	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
10	3D HNCACB	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
11	3D CBCA(CO)NH	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
12	3D HBHA(CO)NH	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
13	3D HCCH-TOCSY	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
14	3D HCCH-TOCSY	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
15	3D HN(CO)CA	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293
16	3D HCCH-COSY	1.1 mM [U-100% 13C; U-100% 15N] protein, 20 mM MES, 200 mM sodium chloride, 10 mM DTT, 5 mM calcium chloride, 0.02 % sodium azide	90% H2O/10% D2O	.2	6.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Bruker	AVANCE III	850

NMR Refinement
Method	Details	Software
simulated annealing, simulated annealing	Xplor-NIH, Xplor-NIH HBDA Torsion Angle Refinement	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	125
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe	2008	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
2	collection	VNMR	6.1C	Varian
3	collection	TopSpin	2.1.3	Bruker Biospin
4	data analysis	AutoStructure	2.2.1	Huang, Tejero, Powers and Montelione
5	structure solution	X-PLOR NIH	2.20	Schwieters, Kuszewski, Tjandra and Clore
6	data analysis	Sparky	3.113	Goddard
7	structure solution	PSVS	1.4	Bhattacharya and Montelione
8	chemical shift assignment	AutoAssign	2.3.0	Zimmerman, Moseley, Kulikowski and Montelione
9	refinement	PSVS	1.4	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.