TABLE 1.
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) |
I/σa | 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 = Σhkl‖Fo(hkl)| − |Fc(hkl)‖/Σhkl|Fo(hkl) is the crystallographic R-factor.
d Rfree = Σhkl‖Fo(hkl)| − |Fc(hkl)‖/Σhkl|Fo(hkl)| is calculated from reflections (∼5% of the total reflections) belonging to a test set of randomly selected data.