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. Author manuscript; available in PMC: 2011 Jun 1.
Published in final edited form as: J Inorg Biochem. 2010 Mar 6;104(6):683–690. doi: 10.1016/j.jinorgbio.2010.02.011

Table 2.

Refinement statistics

MnP (-Mn) Mn-MnP
Resolution range (Å) 8.0 – 1.05 8.0 – 0.93
No of atoms
        Amino acid residues 2,622 2,622
        Sugar residues 39 39
        Heme 43 43
        CaII 2 2
        MnII - 1
        Glycerol 24 12
        Water 549 477
Rwork [working set, Fo > 4σ(Fo)] 11.1 (144,730) 10.7 (191,300)
Rwork (working set, all reflections) 11.7 (156,881) 12.4 (243,170)
Rfree [test set, Fo > 4σ(Fo)] 13.6 (3,181) 12.4 (3,967)
Rfree (test set, all reflections) 13. 9 (3,352) 13.4 (4,736)
Rcryst [working + test set, Fo > 4σ(Fo)] 11.1 (147,911) 10.8 (195,267)
Rcryst (working + test set, all reflections) 11.6 (160,232) 12.4 (247,906)
No. of Parameters 30,135 29,226
No. of observations/No. of parameters 5.3 8.5
No. of restraints 36,426 35,548
Mean isotropic B-factor (Å2)
  All atoms 12.973 13.670
    Main chain atoms 9.279 10.098
    Side chain atoms 11.776 13.276
    Sugar residues 17.171 16.416
    Heme and metal ions 8.394 7.150
    Solvent 24.909 25.687
RMS deviation from ideal geometry
    Bond length (1-2) (Å) 0.017 0.018
    Angle distance (1-3) (Å) 0.038 0.033
    Chiral volume (Å3) 0.129 0.096
    Non-zero chiral volume (Å3) 0.219 0.105
    Deviation from planes (Å) 0.029 0.028