. Author manuscript; available in PMC: 2013 Dec 19.

Published in final edited form as: Bioconjug Chem. 2012 Dec 10;23(12):2403–2416. doi: 10.1021/bc3004342

Table 2.

X-ray Diffraction and Crystallographic Refinement Data

Diffraction Statistics
Resolution range (Å) (highest shell)	35-2.15 (2.20–2.15)
Space Group	P2₁2₁2₁
Unit cell parameters	a=67.5,b=80.2,c=136.6, α=β=γ=90°
Total reflections (unique reflections)	246,157 (40,674)
Completeness (%) (highest shell)	99.0 (99.9)
Average I/σI	7.0
Rsym (%) (highest shell)	8.8 (40.4)

Refinement Statistics

Protein Molecules/Atoms (per A.S.U.)	2/4695
Rwork/Rfree (%)	15.86/19.66
Average B-factor (Å ²) (protein/ligand/solvent)	25.66/43.58/36.17
Ligand Occupancy (%)	100
r.m.s.d. bonds/angles (Å/°)	0.007/1.041
Ramachanran (favored/disallowed) (%)	96.2/0.0