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. 2015 Sep 21;112(40):12402–12407. doi: 10.1073/pnas.1511308112

Table S1.

Statistics of crystallographic data collection and refinement

Data processing SOD1I35A
Space Group P65
 Unit cell, Å a, 70.82; b, 70.82; c, 70.01
 Unit cell, ° α, 90.00; β, 90.00; γ, 120.00
 Wavelength, Å 1.000
  Resolution range, Å 46.1−3.60 (3.94−3.60)
 Measured reflections 11,303 (2,754)
 Unique reflections 2,203 (533)
 Asymmetric unit contents Dimer
 Completeness, % 92.8 (93.8)
 Multiplicity 5.1 (5.2)
 Mean (I) half-set correlation CC(1/2) 0.897 (0.572)
Rpim (all I+ and I−) 0.162 (0.331)
Refinement statistics
 Resolution range, Å 46.1−3.60 (4.53−3.60)
Rwork 0.185 (0.189)
Rfree 0.239 (0.236)
 No. atoms, protein 1,542
 rmsd bond lengths, Å 0.004
 rmsd bond angles, ° 0.780
 Mean B value, Å2 61.7
 Ramachandran plot
 Residues in most favored regions, % 90.74
 Residues in allowed regions, % 8.33
 Residues in disallowed regions, % 0.93

Values in parentheses are for the highest-resolution shell. Rwork = Σ|Fobs|−|Fcalc|/ΣFobs, where Fcalc is the calculated protein structure factor from the atomic model (Rfree was calculated with 9.97% of the reflections selected).