Table 5.

Crystallographic Data Collection and Refinement Statistics for the PelC R218K–(Ca2+)3–4–PentaGalpA Complexes

Total observations93,630
Unique observations27,518
Percent completeness95.1%
Average 1/σ11.8
Resolution range of refinement2.2 to 10.0 Å
No. of reflections with F > 2aσ26,662
Nonhydrogen protein atoms/asymmetric unit2,647
Water molecules/asymmetric unit328
Ca2+ molecules/asymmetric unitb3 to 4
GalpA molecules/asymmetric unit4
Rtestc for 10% data23.3
Rworkd for 90% data18.6
Root-mean-square deviation from ideal geometry
Bond length0.0006 Å
Bond angle1.54°
Average thermal factors
Main chain9.6 Å2
Side chain10.0 Å2
All protein atoms9.7 Å2
Water molecules22.6 Å2
All nonhydrogen atoms11.1 Å2
  • a Rsym = 100 = Σ|lavg − lobs|/Σ/lavg, when lavg is the average (avg) or the observed (obs) intensity of the reflection.

  • b Three of the Ca2+ ions refined to a 100% occupancy, and the fourth Ca2+ ion refined to a 50% occupancy.

  • c Rtest = Σ|FoFc|/Σ|Fc| for the 10% of the reflections that were set aside for cross-validation and not used in the refinement.

  • d Rwork = Σ|FoFc|/Σ|Fc| for the 90% of the reflections used in the refinement calculations.