2GBS

NMR structure of Rpa0253 from Rhodopseudomonas palustris. Northeast structural genomics consortium target RpR3

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1 mM Rpa0253, U-15N, 13C; 20mM MES, 100mM NaCl, 5mM CaCl2, 10 mM DTT, 0.02% NaN3; 95% H2O, 5% D2O, pH 6.5	95% H2O/5% D2O	100mM NaCL	6.5	ambient	293
2	3D_15N-separated_NOESY	1 mM Rpa0253, U-15N, 13C; 20mM MES, 100mM NaCl, 5mM CaCl2, 10 mM DTT, 0.02% NaN3; 95% H2O, 5% D2O, pH 6.5	95% H2O/5% D2O	100mM NaCL	6.5	ambient	293
3	4D_13C-separated_NOESY	1 mM Rpa0253, U-15N, 13C; 20mM MES, 100mM NaCl, 5mM CaCl2, 10 mM DTT, 0.02% NaN3; 95% H2O, 5% D2O, pH 6.5	95% H2O/5% D2O	100mM NaCL	6.5	ambient	293
4	HNHA	1 mM Rpa0253, U-15N, 13C; 20mM MES, 100mM NaCl, 5mM CaCl2, 10 mM DTT, 0.02% NaN3; 95% H2O, 5% D2O, pH 6.5	95% H2O/5% D2O	100mM NaCL	6.5	ambient	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	800

NMR Refinement
Method	Details	Software
distance geometry, simulated annealing, torsion angle dynamics, cns water refinement	THE STRUCTURES ARE BASED ON A TOTAL OF 1690 RESTRAINTS. 1512 are NOE-DERIVED; SEQUENTIAL [(I-J)=1] = 201; MEDIUM RANGE [1<(I-J)<5] = 411; LONG RANGE [(I-J)>=5] = 900; HYDROGEN BOND RESTRAINTS = 80 (2 PER H-BOND); NUMBER OF NOE RESTRAINTS PER RESIDUE = 11.0 (RESIDES 2-138); DIHEDRAL-ANGLE RESTRAINTS = 178 (89 PHI, 89 PSI); TOTAL NUMBER OF RESTRAINTS PER RESIDUE = 12.2 (RESIDES 1-138); NUMBER OF LONG RANGE RESTRAINTS PER RESIDUE = 6.5; NUMBER OF STRUCTURES COMPUTED = 20; NUMBER OF STRUCTURES USED = 20. AVERAGE DISTANCE VIOLATIONS >0.1 ANG = 0; AVERAGE RMS DISTANCE VIOLATION / CONSTRAINT = 0.001 ANG.; MAXIMUM DISTANCE VIOLATION 0.038. AVERAGE DIHEDRAL ANGLE VIOLATIONS: >1 DEG = 0; MAX DIHEDRAL ANGLE VIOLATION = 0.73; AVERAGE RMS ANGLE VIOLATION / CONSTRAINT = 0.03 DEG. RMSD VALUES: BACKBONE ATOMS (N,C,C', RESIDUES 2-136) = 0.57 ANG; ALL HEAVY ATOMS = 0.93 ANG; PROCHECK (RESIDUES 2-136): MOST FAVORED REGIONS = 90%; ADDITIONAL ALLOWED REGIONS = 9%; GENEROUSLY ALLOWED REGIONS = 0%; DISALLOWED REGIONS = 1%. THE 8 RESIDUE C-TERMINAL HIS TAG (LEHHHHHH) WAS INCLUDED IN THE STRUCTURE CALCULATION.	Sparky

NMR Ensemble Information
Conformer Selection Criteria	all calculated structures submitted
Conformers Calculated Total Number	20
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	Sparky	3.1	T.D. Goddard and D.G. Kneller
2	processing	NMRPipe	Linux9	F. Delaglio, A. Bax
3	data analysis	AutoStructure	2.1.1	Y.J. Huang, G.T. Montelione
4	structure solution	X-PLOR	xplor-nih-2.10	C.D. Schwieters, J.J. Kuszewski, N. Tjandra, G.M. Clore
5	refinement	CNS	1.1	A. Brunger, G.L. Warren
6	collection	VNMR	6.1c	Varian

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.