TABLE 1.

Statistics of data and structure

Parameter/statisticDatum
Crystal identityGR/DAC/SRC1-4
PDB code3BQD
X-ray sourceAPS-5ID
Space groupP62
Resolution (Å)50.0-2.50
No. of unique reflections22,367
Completeness (%)99.0
I/σ32.1
Rsyma (%)9.9
Refinement statistics
    Rfactorb (%)21.53
    Rfree (%)24.76
    RMSD for bond lengths (Å)0.008
    RMSD for bond angles (degrees)1.568
    Total no. of nonhydrogen atoms2,248
  • a Rsym = Σ|Iavg − Ii|/ΣIi.

  • b Rfactor = Σ|FPFPcalc|/ΣFp, where FP and FPcalc are observed and calculated structure factors, Rfree was calculated from a randomly chosen 8% of reflections excluded from refinement, and Rfactor was calculated for the remaining 92% of reflections.