2JN4

Solution NMR Structure of Protein RP4601 from Rhodopseudomonas palustris. Northeast Structural Genomics Consortium Target RpT2; Ontario Center for Structural Proteomics Target RP4601.

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] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE, 90% H2O, 10% D2O	90% H2O/10% D2O	400mM NACL	5.0	ambient	298
2	2D 1H-13C HSQC	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE, 90% H2O, 10% D2O	90% H2O/10% D2O	400mM NACL	5.0	ambient	298
3	3D HNCA	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE, 90% H2O, 10% D2O	90% H2O/10% D2O	400mM NACL	5.0	ambient	298
4	3D CBCA(CO)NH	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE, 90% H2O, 10% D2O	90% H2O/10% D2O	400mM NACL	5.0	ambient	298
5	3D H(CCO)NH	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE, 90% H2O, 10% D2O	90% H2O/10% D2O	400mM NACL	5.0	ambient	298
6	HBHACBCAcoNH 4D projection Reconstruction	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE, 90% H2O, 10% D2O	90% H2O/10% D2O	400mM NACL	5.0	ambient	298
7	HCCCcoNH Tocsy 4D Projection Reconstruction	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE, 90% H2O, 10% D2O	90% H2O/10% D2O	400mM NACL	5.0	ambient	298
8	3D 1H-15N NOESY	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE, 90% H2O, 10% D2O	90% H2O/10% D2O	400mM NACL	5.0	ambient	298
9	3D 1H-13C NOESY	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE, 90% H2O, 10% D2O	90% H2O/10% D2O	400mM NACL	5.0	ambient	298
10	3D HN(COCA)CB	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE, 90% H2O, 10% D2O	90% H2O/10% D2O	400mM NACL	5.0	ambient	298
11	3D HCCH-TOCSY (H-Tocsy)	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE	100% D2O	400mM NACL	5.0	ambient	298
12	HCCH-TOCSY (C-Tocsy)	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE	100% D2O	400mM NACL	5.0	ambient	298
13	3D 1H-13C NOESY	0.7 mM [U-100% 13C, U-100% 15N] RP4601, 10MM NA ACETATE, 400MM NACL, 10MM ZNSO4, 10MM DTT, 0.01 NAN3, 1MM BENZAMIDINE	100% D2O	400mM NACL	5.0	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE	500
2	Bruker	AVANCE	600
3	Bruker	AVANCE	800

NMR Refinement
Method	Details	Software
simulated annealing		TopSpin

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	150
Conformers Submitted Total Number	20
Representative Model	1 (all calculated structures submitted)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	1.3	Bruker Biospin
2	processing	NMRPipe	2.6	Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3	peak picking	Sparky	3.106	Goddard
4	data analysis	Sparky	3.106	Goddard
5	chemical shift assignment	Sparky	3.106	Goddard
6	structure solution	CYANA	2.1	Guntert, Mumenthaler and Wuthrich
7	refinement	CNS	1.1	Brunger, Adams, Clore, Gros, Nilges and Read

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.