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. 2011 Apr 4;286(23):20431–20440. doi: 10.1074/jbc.M110.196154

TABLE 1.

Crystallographic data collection and refinement statistics

Parameters Values
BlcR (native) BlcR (gold derivative)
X-ray diffraction data
    Space group P212121 P212121
    Unit cell dimensions a = 51.155 Å a = 51.074 Å
b = 74.773 Å b = 74.596 Å
c = 141.808 Å c = 141.607 Å
α, β, γ = 90° α, β, γ = 90°
    Resolution (Å) 50-1.79 50-2.2
    Unique reflections 48,827 28,271
    Redundancya 5.3 (2.0) 7.1 (6.5)
    Completeness (%)a 94.0 (71.6) 99.9 (99.8)
    Rsym (%)a,b 8.1 (38.9) 10.9 (62.1)
    Ia 25.1 (2.3) 25.5 (1.0)

Refinement statistics
    Reflections in working set 46,106
    Reflections in test set 1892
    Rwork (%)c 18.71
    Rfree (%)d 21.83
    Non-hydrogen atoms 3732
    Waters 399
    Root mean square deviation from ideal values
        Bond length (Å) 0.007
        Bond angles (degrees) 1.037

a The numbers in parenthesis refer to the last shell (1.90-1.79 Å for the wild type and 2.24–2.20 Å for the gold-soaked crystal).

b Rsym = ΣhklΣj|Ij(hkl) − 〈I(hkl)〉|/ΣhklΣjIj(hkl), where Σhkl denotes the sum over all reflections and Σj is the sum over all equivalent and symmetry-related reflections.

c Rwork = ΣhklFo(hkl)| − |Fc(hkl)‖/Σhkl|Fo(hkl) is the crystallographic R-factor.

d Rfree = ΣhklFo(hkl)| − |Fc(hkl)‖/Σhkl|Fo(hkl)| is calculated from reflections (∼5% of the total reflections) belonging to a test set of randomly selected data.