1TM9

NMR Structure of gene target number gi3844938 from Mycoplasma genitalium: Berkeley Structural Genomics Center

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_13C-separated_NOESY	25 mM sodium phosphate, 100 mM sodium chloride, 1 mM EDTA, 1 mM TCEP	90% H2O/10% D2O	0.14	6.7	ambient	298
2	4D_13C-separated_NOESY	25 mM sodium phosphate, 100 mM sodium chloride, 1 mM EDTA, 1 mM TCEP	90% H2O/10% D2O	0.14	6.7	ambient	298
3	4D_13C/15N-separated_NOESY	25 mM sodium phosphate, 100 mM sodium chloride, 1 mM EDTA, 1 mM TCEP	90% H2O/10% D2O	0.14	6.7	ambient	298
4	HNHA	25 mM sodium phosphate, 100 mM sodium chloride, 1 mM EDTA, 1 mM TCEP	90% H2O/10% D2O	0.14	6.7	ambient	298
5	3D_15N-separated_NOESY	25 mM sodium phosphate, 100 mM sodium chloride, 1 mM EDTA, 1 mM TCEP	90% H2O/10% D2O	0.14	6.7	ambient	298
6	2D NOESY	25 mM sodium phosphate, 100 mM sodium chloride, 1 mM EDTA, 1 mM TCEP	90% H2O/10% D2O	0.14	6.7	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	600
2	Bruker	DRX	500
3	Varian	INOVA	800

NMR Refinement
Method	Details	Software
torsion angle dynamics	Structures are based on 850 NOE restraints (278 intra-residue, 238 sequential, 213 medium-range, and 121 long-range), 86 hydrogen bond restraints (43 hydrogen bonds), and 69 PHI torsion angle restraints, using the program DYANA. The structures were not energy minimized.	DYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with favorable non-bond energy, structures with the least restraint violations, target function
Conformers Calculated Total Number	200
Conformers Submitted Total Number	26
Representative Model	1 (fewest violations)

Additional NMR Experimental Information
Details	NOEs to PHE sidechains were identified in 2D 13C half-filtered and 2D 13C double half-filtered NOESY spectra on a sample with unlabeled PHE and all other residues both 15N and 13C labeled

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	DYANA	1.5
2	processing	NMRPipe	2.1
3	data analysis	NMRView	5.0.4
4	collection	XwinNMR	3.1
5	refinement	DYANA	1.5

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.