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. 2008 Jul 17;64(Pt 8):843–850. doi: 10.1107/S0907444908016648

(b).

Refinement.

  Uncorrected data Corrected data
Molecules in ASU 2 + 2 monomers 2 monomers
Refined residues 1540 770
Refined waters 1508 754
Rcryst§ 0.193 0.180
Rfree 0.231 0.210
Average B values (Å2)    
 Protein 12.3 16.6
 Waters 28.8 32.0
Ramachandran plot (%)    
 Most favored 84.2 84.3
 Additionally allowed 15.1 15.1
 Generously allowed 0.8 0.6
 Disallowed 0.0 0.0
R.m.s.d. bond lengths (Å) 0.012 0.013
R.m.s.d. bond angles (°) 1.3 1.4

R merge = Inline graphic Inline graphic, where 〈I(hkl)〉 is the average intensity of i symmetry-related observations of reflections with Miller indices hkl.

The refinement statistics for corrected data (PDB code 3beq; Xu et al., manuscript in preparation) are shown here for comparison.

§

R cryst = Inline graphic Inline graphic, where F o and F c are the observed and calculated structure factors.

R free was calculated as for R cryst, but on 5% of data that were excluded prior to refinement.