- PDB-1q48: Solution NMR Structure of The Haemophilus Influenzae Iron-Sulfur ... -
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Database: PDB / ID: 1q48
Title
Solution NMR Structure of The Haemophilus Influenzae Iron-Sulfur Cluster Assembly Protein U (IscU) with Zinc Bound at the Active Site. Northeast Structural Genomics Consortium Target IR24. This protein is not apo, it is a model without zinc binding constraints.
COMPOUND THIS PROTEIN HAS STOICHIOMETRIC ZINC BOUND. THIS PDB ENTRY IS A MODEL CALCULATED WITHOUT ...COMPOUND THIS PROTEIN HAS STOICHIOMETRIC ZINC BOUND. THIS PDB ENTRY IS A MODEL CALCULATED WITHOUT THE ZINC-BINDING CONSTRIANTS. PDB ENTRY 1R9P IS THE SAME PROTEIN MODELED WITH ZINC-BINDING CONSTRAINTS OBTAINED BY INDIRECT METHODS.
Method: SIMULATED ANNEALING, TORSION ANGLE DYNAMICS, AUTOMATED ANALYSIS OF NOESY DATA, 3D STRUCTURES Software ordinal: 1 Details: THE STRUCTURES ARE BASED ON A TOTAL OF 923 RESTRAINTS. SUMMARY OF EXPERIMENTAL CONSTRAINTS: DISTANCE CONSTRAINTS: TOTAL = 790; INTRA-RESIDUE [I=J] = 12; SEQUENTIAL [(I-J)=1] = 260; MEDIUM ...Details: THE STRUCTURES ARE BASED ON A TOTAL OF 923 RESTRAINTS. SUMMARY OF EXPERIMENTAL CONSTRAINTS: DISTANCE CONSTRAINTS: TOTAL = 790; INTRA-RESIDUE [I=J] = 12; SEQUENTIAL [(I-J)=1] = 260; MEDIUM RANGE [1<(I-J)<5] = 185; LONG RANGE [(I-J)>=5] = 255; HYDROGEN BOND CONSTRAINTS = 58 (2 PER H-BOND); NUMBER OF DISTANCE CONSTRAINTS PER RESIDUE = 8.0; DIHEDRAL-ANGLE CONSTRAINTS = 133 (66 PHI, 67 PSI); TOTAL NUMBER OF CONSTRAINTS PER RESIDUE = 9.4 (RESIDES 26-123); NUMBER OF LONG RANGE CONSTRAINTS PER RESIDUE = 2.6; NUMBER OF STRUCTURES COMPUTED = 25; NUMBER OF STRUCTURES USED = 20. AVERAGE DISTANCE VIOLATIONS >0.0001 ANG = 24.3; AVERAGE R.M.S. DISTANCE VIOLATION = 0.003 ANG; MAXIMUM NUMBER OF DISTANCE VIOLATIONS 31. AVERAGE DIHEDRAL ANGLE VIOLATIONS: >0.0001 DEG = 1.0; MAX NUMBER OF DIHEDRAL ANGLE VIOLATIONS = 4; AVERAGE R.M.S. ANGLE VIOLATION = 0.01 DEG. RMSD VALUES: BACKBONE ATOMS (N,C,C',O) = 0.80 ANG; ALL HEAVY ATOMS = 1.17 ANG; PROCHECK: MOST FAVORED REGIONS = 77%; ADDITIONAL ALLOWED REGIONS = 20%; GENEROUSLY ALLOWED REGIONS = 3%; DISALLOWED REGIONS = 0%.
NMR representative
Selection criteria: lowest energy
NMR ensemble
Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 25 / Conformers submitted total number: 20
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