2HJQ

NMR Structure of Bacillus Subtilis Protein YqbF, Northeast Structural Genomics Target SR449


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
13D_13C-separated_NOESY1.3mM YqbF, U-N15, 13C; 20 mM NH4OAc, 100mM NaCl, 5mM CaCl2, 10mM DTT, 0.02% NaN3, 95% H2O, 5% D2O95% H2O/5% D2O100 mM NaCl5.5ambient298
23D_15N-separated_NOESY0.7mM YqbF, U-N15, 5% 13C; 20 mM NH4OAc, 100mM NaCl, 5mM CaCl2, 10mM DTT, 0.02% NaN3, 95% H2O, 5% D2O95% H2O/5% D2O100 mM NaCl5.5ambient298
34D_13C-separated_NOESY1.3mM YqbF, U-N15, 13C; 20 mM NH4OAc, 100mM NaCl, 5mM CaCl2, 10mM DTT, 0.02% NaN3100% D2O100 mM NaCl5.5ambient298
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA600
2VarianINOVA800
3VarianINOVA900
NMR Refinement
MethodDetailsSoftware
distance geometry simulated annealing, CNS water refinementSparky
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest bond energy
Conformers Calculated Total Number30
Conformers Submitted Total Number20
Representative Model1 (lowest total energy)
Additional NMR Experimental Information
DetailsTHE STRUCTURES ARE BASED ON A TOTAL OF 1719 RESTRAINTS. 1536 are NOE-DERIVED; INTRA-RESIDUE [i=j] = 268; SEQUENTIAL [(I-J)=1] = 437 MEDIUM RANGE [1<(I-J)<5] = 387; LONG RANGE [(I-J)>=5] = 444; HYDROGEN BOND RESTRAINTS = 42 (2 PER H-BOND); NUMBER OF NOE RESTRAINTS PER RESIDUE = 16.3 (RESIDES 2-47,57-104); DIHEDRAL-ANGLE RESTRAINTS = 141 (70 PHI, 71 PSI); TOTAL NUMBER OF RESTRAINTS PER RESIDUE = 18.3 (RESIDES 2-47,57-104); NUMBER OF LONG RANGE RESTRAINTS PER RESIDUE = 4.7 NUMBER OF STRUCTURES COMPUTED = 20; NUMBER OF STRUCTURES USED = 20. AVERAGE DISTANCE VIOLATIONS >0.1 ANG = 0; AVERAGE RMS DISTANCE VIOLATION / CONSTRAINT = 0.06 ANGSTROMS.; MAXIMUM DISTANCE VIOLATION 0.05 ANG. AVERAGE DIHEDRAL ANGLE VIOLATIONS: >10 DEG = 0 MAX DIHEDRAL ANGLE VIOLATION = 0.5 DEG. AVERAGE RMS ANGLE VIOLATION / CONSTRAINT = 0.003 DEG. RMSD VALUES: BACKBONE ATOMS (N,C,C', RESIDUES 2-47 = 0.5 ANG; ALL HEAVY ATOMS = 0.9 ANG (RESIDUES 2-47) RMSD VALUES: BACKBONE ATOMS (N,C,C', RESIDUES 2-47 = 0.7 ANG; ALL HEAVY ATOMS = 1.3 ANG (RESIDUES 57-98) PROCHECK (RESIDUES 2-47,57-104): MOST FAVORED REGIONS = 89% ADDITIONAL ALLOWED REGIONS = 10%; GENEROUSLY ALLOWED REGIONS = 0%; DISALLOWED REGIONS = 1%. 6 NON-NATIVE N-TERMINAL RESIDUES (MAGDPL) AND 8 C-TERMINAL RESDIUES, INLUDING THE HIS TAG, (LEHHHHHH) WERE INCLUDED IN THE STRUCTURE CALCULATION.
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1data analysisSparky3.1T.D. Goddard, D.G. Kneller
2processingNMRPipeLinuz9F. Delaglio, A. Bax
3refinementxplor-NIH2.15.0C.D. Schwieters, J.J. Kuszewski, N. Tjandra, G.M. Clore
4refinementCNS1.1A. Brunger, G. L .Warren
5collectionVNMR6.1cVarian