Skip to main content
. 2014 Aug 15;9(8):e104017. doi: 10.1371/journal.pone.0104017

Table 1. X-ray data collection and refinement statistics.

Data Collection
Wavelength (Å) 1.000
Space group P41212
Cell dimensions (Å) a = b = 61.69, c = 86.87
Cell Angles (°) α = β = γ = 90
Resolution range (Å) 38.98 – 2.90 (3.00 – 2.90)
Total reflections 54090
Unique reflections 4048 (395)
Completeness (%) 99.88 (100.0)
Multiplicity 13.35 (13.92)
Rmerge 0.05 (0.21)
I/σ (I) 28.40 (11.40)
Refinement
Resolution range (Å) 38.98 – 2.90
Number of reflections in working set 3642
Number of reflections in test set 406
Rwork 0.226
Rfree 0.270
R.M.S.D.
Bond lengths (Å) 0.003
Bond angles (°) 0.704
No. protein atoms
Chain A 751
Chain B 582
No. ligand atoms 5
Average B factor (Å2) 57.40
Ramachandran favored (%) 98
Ramachandran outliers (%) 1.2

Values for the highest resolution shell are given in parentheses.