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. 2012 Feb 14;68(Pt 3):239–248. doi: 10.1107/S090744491200073X

Table 2. Refinement statistics.

  AdoP–SO4 AdoP–Ado–SO4 AdoP–Ino–SO4 D204N–Ado–SO4 D204N–Ino–SO4
PDB code 3uav 3uaw 3uax 3uay 3uaz
Resolution (Å) 1.4 1.2 1.2 1.4 1.4
Rwork 0.149 0.125 0.128 0.137 0.140
Rfree 0.163 0.141 0.148 0.152 0.155
R.m.s.d. bond lengths (Å) 0.009 0.013 0.008 0.009 0.009
R.m.s.d. bond angles (°) 1.282 1.348 1.292 1.299 1.316
R.m.s.d. B, main chain/side chain (Å2) 1.4/2.9 0.7/1.3 0.8/1.4 1.3/2.9 1.4/2.9
Average B factors (Å2)
 Main chain/side chain 16.9/22.5 12.8/15.4 12.4/15.4 13.6/18.5 14.6/18.8
 Nucleoside 10.3 12.0 10.4 13.9
 Sulfate 18.6 10.1 10.9 12.0 14.8
 Solvent 30.7 27.1 28.8 28.4 28.4
No. of protein atoms 1731 1747 1699 1756 1755
No. of water molecules 182 204 218 207 195
Ramachandran plot (%)
 Most favored regions 91.0 92.7 91.9 92.7 91.3
 Additionally allowed regions 9.0 7.3 8.1 7.3 8.7

R work = Inline graphic Inline graphic, where F obs and F calc are observed and calculated structure factors, respect­ively.

For R free the sum extends over a subset of reflections (5%) that were excluded from all stages of refinement.