Experiment: 1Z1Z

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	0.9 mM gpU, U-15N,13C, 10 mM Tris-d11, pH 7.8, 50 mM potassium chloride, 0.02% sodium azide	10% D2O, 90% H2O	50 mM KCl	7.8	1 atm	293
2	3D_15N-separated_NOESY	0.9 mM gpU, U-15N,13C, 10 mM Tris-d11, pH 7.8, 50 mM potassium chloride, 0.02% sodium azide	10% D2O, 90% H2O	50 mM KCl	7.8	1 atm	293
3	3D_13C-separated-aromatic_NOESY	0.9 mM gpU, U-15N,13C, 10 mM Tris-d11, pH 7.8, 50 mM potassium chloride, 0.02% sodium azide	10% D2O, 90% H2O	50 mM KCl	7.8	1 atm	293
4	2D-IPAP-15N_HSQC	0.9 mM gpU, U-15N,13C, 10 mM Tris-d11, pH 7.8, 50 mM potassium chloride, 0.02% sodium azide	10% D2O, 90% H2O	50 mM KCl	7.8	1 atm	293

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

NMR Refinement
Method	Details	Software
simulated annealing	1180 NOE distance restraints (876 intramolecular, 505 short-range, 128 medium range, 371 long-range), 42 pairs of hydrogen bond distance restraints, 106 pairs of phi/psi dihedral angle restraints and 41 amide residual dipolar coupling restraints were incorporated into the structure calculation. NOE calibration was performed with CANDID module of CYANA. Initially, 200 structures were calcuated with XPLOR-NIH. From this ensemble, 50 low-energy structure were refined in water using the XPLOR-NIH protocol by C. Spronk. The top 20 structures by energy had a backbone RMSD of 0.96 +/- 0.16 A on the secondary structure elements. In addition to residues 1-3 and 128-131 at the termini, a large loop spanning residues 45-60 is disordered.	NMRPipe

NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number	1
Representative Model	1 (lowest energy)

Additional NMR Experimental Information
Details	This structure was determined using standard 3D heteronuclear techniques

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio
2	data analysis	NMRView	5.2	Johnson
3	structure solution	CYANA	2.1.3	Guntert
4	refinement	XPLOR-NIH	2.9.9

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.