Experiment: 1KKG

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	1.6 mM RbfA, U-15N,13C; 10 mM sodium phosphate, 0.5 mM sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	10 mM	5.05	1 atm	293
2	3D_15N-separated_NOESY	1.6 mM RbfA, U-15N,13C; 10 mM sodium phosphate, 0.5 mM sodium azide, 95% H2O, 5% D2O	95% H2O/5% D2O	10 mM	5.05	1 atm	293
3	NH_HSQC_Jhahn	1.6 mM RbfA, U-15N; 10 mM potassium acetate 95% H2O, 5% D2O	95% H2O/5% D2O	10 mM	5.05	1 atm	293
4	NH_HSQC_1H/2H_exchange	1.6 mM RbfA, U-15N; 10 mM potassium acetate 95% H2O, 5% D2O	95% H2O/5% D2O	10 mM	5.05	1 atm	293

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600

NMR Refinement
Method	Details	Software
simulated annealing, torsion angle dynamics, automated analysis of NOESY data and 3D structures.	THE STRUCTURES ARE BASED ON A TOTAL OF 1970 RESTRAINTS, 1698 CONFORMATIONALLY-RESTRICTING NOE- DERIVED DISTANCE CONSTRAINTS, 184 DIHEDRAL ANGLE CONSTRAINTS, 88 DISTANCE RESTRAINTS FROM HYDROGEN BONDS. SUMMARY OF RBFA STRUCTURE CALCULATION BY AUTOSTRUCTURE: SUMMARY OF EXPERIMENTAL CONSTRAINTS: DISTANCE CONSTRAINTS: TOTAL = 1698; INTRA-RESIDUE [I=J] = 175; SEQUENTIAL [(I-J)=1] = 454; MEDIUM RANGE [1<(I-J)<5] = 595; LONG RANGE [(I-J)>=5] = 474; NUMBER OF DISTANCE CONSTRAINTS PER RESIDUE = 15.7; DIHEDRAL-ANGLE CONSTRAINTS = 184; TOTAL HYDROGEN BOND CONSTRAINTS = 88; LONG RANGE HYDROGEN BOND CONSTRAINTS = 24; TOTAL NUMBER OF CONSTRAINTS PER RESIDUE = 18.2; NUMBER OF LONG RANGE CONSTRAINTS PER RESIDUE = 4.6; NUMBER OF STRUCTURES COMPUTED = 200; NUMBER OF STRUCTURES USED = 16. RESIDUAL CONSTRAINT VIOLATIONS: DISTANCE VIOLATIONS 0.1-0.2ANG = 31; 0.2-0.5ANG = 9; >0.5ANG = 1. MAX DISTANCE VIOLATION = 0.57ANG; AVERAGE DISTANCE VIOLATION = 0.00ANG. MAX. VDW VIOLATION = 0.37 ANG. DIHEDRAL ANGLE VIOLATIONS: 0 - 10 DEG = 6; >10 DEG = 0; MAX ANGLE VIOLATION = 9 DEG; AVERAGE ANGLE VIOLATION = 0.06 DEG. RMSD VALUES : ALL BACKBONE ATOMS OF ALL RESIDUES = 0.5 ANG; ALL BACKBONE ATOMS OF ORDERED RESIDUES = 0.5 ANG; ALL HEAVY ATOMS OF ALL RESIDUES = 1.0 ANG; ALL HEAVY ATOMS OF ORDERED RESIDUES = 1.0 ANG. PROCHECK USING ALL RESIDUES: MOST FAVORED REGIONS = 73%; ADDITIONAL ALLOWED REGIONS = 23%; GENEROUSLY ALLOWED REGIONS = 4%; DISALLOWED REGIONS = 0%. NMR R-FACTORS : M = 39% I=46% L=27% . SPECTRAL INFORMATION: TOTAL NUMBER OF PEAKS IN N15-NOESY = 1536; TOTAL NUMBER OF ASSIGNABLE PEAKS IN N15- NOESY = 1239; TOTAL NUMBER OF PEAKS ASSIGNED IN N15-NOESY = 814; TOTAL NUMBER OF PEAKS IN C13-NOESY = 3115; TOTAL NUMBER OF ASSIGNABLE PEAKS IN C13-NOESY = 2494; TOTAL NUMBER OF PEAKS ASSIGNED IN C13-NOESY = 1802.	AutoAssign

NMR Ensemble Information
Conformer Selection Criteria	Best target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	16
Representative Model	1 (lowest value of target function)

Additional NMR Experimental Information
Details	THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR SPECTROSCOPY, AUTOMATED ANALYSIS OF ASSIGNMENTS AND AUTOMATED ANALYSIS OF 3D STRUCTURE.

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	AutoAssign	1.7.7	Moseley, H., Zimmermann, D.E., Huang, Y.J., Kulikowski, C.G. and Montelione, G.T.
2	data analysis	AutoStructure	1.0alpha	Huang, Y.J., Tejero, R. and Montelione, G.T.
3	data analysis	Sparky	3.69	Goddard, T.D. and Kneller, D.G.
4	processing	VNMR	6.3b	Varian Inc.
5	refinement	DYANA	1.5	Guntert, P., Mumenthaler, C. and Wuthrich, K.
6	data analysis	TALOS	98.040.21.02	Cornilescu, G., Delaglio, F. and Bax, A.

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.