ISDA: 1LV3

SOLUTION NMR

NMR Experiment

Experiment	Type	Sample Contents	Ionic Strength	Solvent	pH	Pressure	Temprature (K)
1	4D_13C-separated_NOESY	2mM YacG U-15N, 450 mM NaCl, 25 mM Na2HPO4, 10 mM DTT	450 mM salt, 25 mM phosphate buffer	90% H2O/10% D2O	6.5	ambient	298
2	3D_13C-separated_NOESY	2mM YacG U-15N, 450 mM NaCl, 25 mM Na2HPO4, 10 mM DTT	450 mM salt, 25 mM phosphate buffer	90% H2O/10% D2O	6.5	ambient	298
3	3D_15N-separated_NOESY	2mM YacG U-15N, 450 mM NaCl, 25 mM Na2HPO4, 10 mM DTT	450 mM salt, 25 mM phosphate buffer	90% H2O/10% D2O	6.5	ambient	298
4	HNHA	2mM YacG U-15N, 450 mM NaCl, 25 mM Na2HPO4, 10 mM DTT	450 mM salt, 25 mM phosphate buffer	90% H2O/10% D2O	6.5	ambient	298
5	2H_exchange	2mM YacG U-15N, 450 mM NaCl, 25 mM Na2HPO4, 10 mM DTT	450 mM salt, 25 mM phosphate buffer	90% H2O/10% D2O	6.5	ambient	298

NMR Spectrometer Information

Spectrometer	Manufacturer	Model	Field Strength

NMR Refinement

Method	Details	Software
distance geometry and simulated annealing	THE STRUCTURES ARE BASED ON A TOTAL OF 396 RESTRAINTS. SUMMARY OF EXPERIMENTAL CONSTRAINTS: DISTANCE CONSTRAINTS: TOTAL = 367; ZN RESTRAINTS 10; INTRA-RESIDUE [I=J] = 93; SEQUENTIAL [(I-J)=1] = 120; MEDIUM RANGE [1<(I-J)<5] = 52; LONG RANGE [(I-J)>=5] = 86; NUMBER OF DISTANCE CONSTRAINTS PER RESIDUE (RESIDUES 4-40)= 9.8; DIHEDRAL-ANGLE CONSTRAINTS = 29 (16 PHI, 13 PSI); TOTAL HYDROGEN BOND CONSTRAINTS = 6 (2 PER H-BOND); TOTAL NUMBER OF CONSTRAINTS PER RESIDUE (4-40)= 10.6; NUMBER OF LONG RANGE CONSTRAINTS PER RESIDUE = 2.6; NUMBER OF STRUCTURES COMPUTED = 40; NUMBER OF STRUCTURES USED = 20. AVERAGE RESIDUAL CONSTRAINT VIOLATIONS: DISTANCE VIOLATIONS >0.0 ANG = 20. AVERAGE R.M.S. DISTANCE VIOLATION = 0.011 ANG. MAXIMUM NUMBER OF DISTANCE VIOLATIONS 26. AVERAGE DIHEDRAL ANGLE VIOLATIONS: >0 DEG = 0.8; MAX NUMBER OF ANGLE VIOLATION = 2 DEG; AVERAGE R.M.S. ANGLE VIOLATION = 0.11 DEG. RMSD VALUES: BACKBONE ATOMS (N,C,C') OF RESIDUES (4-40) = 0.46 ANG; BACKBONE ATOMS(N,C,C') OF SECONDARY STRUCTURE RESIDUES (6-17, 30-37) = 0.22 ANG; ALL HEAVY ATOMS OF RESIDUES (4-40) = 1.01 ANG; ALL HEAVY ATOMS OF SECONDARY STRUCTURE RESIDUES = 0.77 ANG. PROCHECK USING RESIDUES (4-40): MOST FAVORED REGIONS = 76%; ADDITIONAL ALLOWED REGIONS = 16%; GENEROUSLY ALLOWED REGIONS = 4%; DISALLOWED REGIONS = 4%. PROCHECK USING SECONDARY STRUCTURE RESIDUES (6-17, 30-37): MOST FAVOREDREGIONS = 95%; ADDITIONAL ALLOWED REGIONS = 5%; GENEROUSLY ALLOWED REGIONS =0%; DISALLOWED REGIONS = 0%.	1

NMR Ensemble Information

Conformer Selection Criteria	structures with favorable non-bond energy
Conformers Calculated Total Number	40
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software

#	Classification	Version	Software Name	Author
1	structure solution	3.84	X-PLOR	?
2	processing	98	Felix	?
3	collection	?	VNMR	?
4	data analysis	?	Sparky	?
5	refinement	3.84	X-PLOR	Brunger, A.T.