Table 1.

Crystallographic Data, Phasing, and Refinement Statistics for Aspen SAD

DTT SAD (Zn2+)
λ1λ2λ3HIGHRESβME SAD
Wavelength1.28221.28271.18081.11691.0093
Resolution (Å)2.02.02.01.652.5
Total observations740,853703,510669,1261,649,776224,963
Unique reflections50,61450,56750,61689,33325,521
Completenessa81 (82)80 (76)80 (79)97 (94)98 (99)
Rsym (%)b8.6 (46.8)8.2 (42.3)8.5 (51.8)7.8(76.8)13.7(62.4)
No. of Zn2+ sites444
Overall FOMc0.50
Refinement statistics
    No. of protein atoms5,4325,434
    No. of water molecules47743
    No. of NADP+ atoms9595
    No. of DTT atoms16
    No. of glycerol atoms6
    Rcrystd19.523.1
Rfreee21.328.9
    RMSD bonds (Å)0.01080.0114
    RMSD angles (°)1.6221.702
Average B factors
    Protein (Å2)17.730.0
    Water (Å2)26.723.6
    NADP+2)11.9820.10
    DTT (Å2)26.35
    Glycerol (Å2)28.03
  • a Numbers in parentheses refer to the highest resolution shell.

  • b Rsym = |Ih − 〈Ih〉|/Ih, where 〈Ih〉 is the average intensity over symmetry equivalent reflections.

  • c FOM, figure of merit.

  • d Rcryst = Σ|Fobs − Fcalc|/ΣFobs, where summation is over the data used for refinement.

  • e Rfree was calculated using 5% of the data excluded from refinement.