TABLE 2

Refinement statistics for the Fab MAb A6.2 structure

ParameterResult for Fab A6.2 structurea
PDB accession no.4NCC
Wavelength (Å)1.5418
Data resolution (Å)42.5–2.5 (2.55–2.5)
No. of reflections
    Total32,189
    Independent20,127
Avg I/σ〈Ib11.5 (5.5)
Completenessc61.1 (48)
Redundancy1.5
Rsym (%)d18.0 (22.2)
Refinement resolution (Å)42.5–2.5 (2.55–2.5)
Total atoms
    Nonsolvent6,560
    Solvent370
Rworke20.4 (20.4)
Rfree (%)f27.3 (29.8)
Total reflections24,470 (930)
Avg B (Å2)
    Nonsolvent atoms19.1
    Solvent atoms15.7
RMSDg
    Bond length (Å)0.011
    Bond angle (°)1.47
Ramachandran analysis (%)
    Most favored region95.5
    Additionally allowed3.4
    Disallowed1.1
  • a Statistics for the highest-resolution bin of reflections are in parentheses.

  • b Intensity signal/noise ratio.

  • c Completeness of the unique diffraction data.

  • d Rsym = ΣhΣj|Ihj − 〈Ih〉|/ΣhΣjIhj, where Ihj is the intensity of observation j of reflection h and 〈Ih〉 is the mean intensity for multiply recorded reflections.

  • e Rwork = Σh‖Fo| − |Fc‖/Σh|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes for reflection h.

  • f Rfree was calculated against a 10% random sampling of the reflections that were removed before structure refinement.

  • g RMSD, root mean square deviation.