1SGO

NMR Structure of the human C14orf129 gene product, HSPC210. Northeast Structural Genomics target HR969.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	3D_15N-separated_NOESY	1mM HSPC210, U-15N, 13C; 20 mM MES, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02% NaN3	95% H2O/5% D2O	100mM NaCl	6.5	ambient	298
2	3D_13C-separated_NOESY	1mM HSPC210, U-15N, 13C; 20 mM MES, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02% NaN3	95% H2O/5% D2O	100mM NaCl	6.5	ambient	298
3	HNHA	1mM HSPC210, U-15N, 13C; 20 mM MES, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02% NaN3	95% H2O/5% D2O	100mM NaCl	6.5	ambient	298
4	4D_13C-separated_NOESY	1mM HSPC210, U-15N, 13C; 20 mM MES, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02% NaN3	100% D2O	100mM NaCl	6.5	ambient	298
5	13C_HSQC	1mM HSPC210, U-15N, 5%-13C; 20 mM MES, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02% NaN3	95% H2O/5% D2O	100mM NaCl	6.5	ambient	298
6	H/D EXCHANGE	1mM HSPC210, U-15N, 13C; 20 mM MES, 100 mM NaCl, 10 mM DTT, 5 mM CaCl2, 0.02% NaN3	95% H2O/5% D2O	100mM NaCl	6.5	ambient	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	800
2	Varian	INOVA	750
3	Varian	UNITY	600
4	Varian	INOVA	600

NMR Refinement
Method	Details	Software
SIMULATED ANNEALING, TORSION ANGLE DYNAMICS	THE STRUCTURES ARE BASED ON A TOTAL OF 1132 RESTRAINTS. SUMMARY OF EXPERIMENTAL CONSTRAINTS: DISTANCE RESTRAINTS: TOTAL = 1000; INTRA-RESIDUE [I=J] = 23; SEQUENTIAL [(I-J)=1] = 239; MEDIUM RANGE [1<(I-J)<5] = 304; LONG RANGE [(I-J)>=5] = 382; HYDROGEN BOND RESTRAINTS = 52 (2 PER H-BOND); NUMBER OF DISTANCE RESTRAINTS PER RESIDUE = 9.7 (RESIDES 33-135); DIHEDRAL-ANGLE RESTRAINTS = 132 (66 PHI, 66 PSI); TOTAL NUMBER OF RESTRAINTS PER RESIDUE = 10.3 (RESIDES 33-135); NUMBER OF LONG RANGE RESTRA NTS PER RESIDUE = 3.7; NUMBER OF STRUCTURES COMPUTED = 20; NUMBER OF STRUCTURES USED = 20. AVERAGE DISTANCE VIOLATIONS >0.1 ANG = 2.3; AVERAGE R.M.S. DISTANCE VIOLATION = 0.011 ANG; MAXIMUM NUMBER OF DISTANCE VIOLATIONS 4. AVERAGE DIHEDRAL ANGLE VIOLATIONS: >1 DEG = 1.5; MAX NUMBER OF DIHEDRAL ANGLE VIOLATIONS = 4; AVERAGE R.M.S. ANGLE VIOLATION = 0.17 DEG. RMSD VALUES: BACKBONE ATOMS (N,C,C',O, RESIDUES 33-135) = 0.67 ANG; ALL HEAVY ATOMS = 1.21 ANG; PROCHECK (RESDIUES 31-135): MOST FAVORED EGIONS = 86%; ADDITIONAL ALLOWED REGIONS = 13%; GENEROUSLY ALLOWED REGIONS = 1%; DISALLOWED REGIONS = 0%. THE UNSTRUCTURED 10 RESIDUE N-TERMINAL HIS TAG (MGHHHHHHSH) WAS NOT INCLUDED IN THE STRUCTURE CALCULATION.	Sparky

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	data analysis	Sparky	3.98	T.D. GODDARD, D.G. KNELLER
2	processing	Felix	98	MSI (ACCELRYS)
3	data analysis	AutoStructure	1.1.2	Y.J. HUANG, G.T. MONTELIONE
4	data analysis	TALOS	199.019.15.27	G. CORNILESCU, F. DELAGLIO, A. BAX
5	structure solution	X-PLOR	XPLOR-NIH-2.0.6	C.D. SCHWIETERS, J.J. KUSZEWSKI, N. TJANDRA, G.M. CLORE
6	refinement	CNS	1.1	A. BRUNGER
7	collection	VNMR	6.1c	Varian

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.