TABLE 2.

Refinement statistics

ParameterNativeSeMet
Resolution range (Å)20.0-2.420.0-2.8
Intensity cutoff [F/σ(F)]0.0.
No. of reflections: completeness (%)98.199.0
    Used for refinement3567121987
    Used for Rfree calculation18841198
No. of nonhydrogen atoms
    Protein3531, 35563462, 3526
    Missing residuesa(8, 8)(10, 10)
    SO42−02
    Water molecules273141
Rfactorb (%)22.220.5
Rfreec (%)27.025.2
RMS deviations from ideality
    Bond lengths (Å)0.00690.0076
    Bond angles (°)1.291.43
Ramanchandran plot
Residues in most favored regions (%)83.182.2
Residues in additional allowed regions (%)16.916.8
    Overall G factord0.210.18
    PDB code2BMF2BHR
  • a Values are given for molecules 1 and 2, respectively.

  • b Rfactor = Σ ‖Fobs| − |Fcalc‖/Σ|Fobs|.

  • c Rfree was calculated with 5% of reflections excluded from the whole refinement procedure.

  • d G factor is the overall measure of structure quality from PROCHECK (35).