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. Author manuscript; available in PMC: 2012 Nov 9.
Published in final edited form as: Structure. 2011 Nov 9;19(11):1672–1682. doi: 10.1016/j.str.2011.08.010

Table 1.

Data collection and refinement statistics

Apo-Ail Ail-SOS
Data collection
Space group P43212 P32
Cell dimensions
    a, b, c (Å) 50.2, 50.2, 170.6 91.4, 91.4, 47.5
    α, β, γ (°) 90, 90, 90 90, 90, 120
Resolution (Å)* 50-1.80 (1.86-1.80) 50-1.85 (1.92-1.85)
Rsym or Rmerge 0.058 (0.346) 0.103 (0.713)
I / σI 39.9 (3.9) 15.7 (2.11)
Completeness (%) 93.1 (68.0) 100 (99.9)
Redundancy 10.4 (4.7) 5.2 (4.5)
Refinement
Resolution (Å) 35.0 - 1.8 33.0 - 1.85
No. reflections 19652 37763
Rwork / Rfree 0.20 / 0.23 0.20 / 0.22
No. atoms
    Protein 1177 2378
    Ligand/ion 69 202
    Water 70 121
Average B-factors
    Protein 30.5 37.8
    Ligand/ion 53.7 49.4
    Water 43.7 51.3
R.m.s. deviations
    Bond lengths (Å) 0.014 0.015
    Bond angles (°) 1.259 1.381
*

A single crystal was used for each structure and values in parentheses are for the highest-resolution shell.