Table 1.

X-ray Data Collection and Refinement Statistics

resolution limits	50−1.75 (1.78−1.75)b
space group unit cell dimensions	P21
a (Å)	80.8
b (Å)	85.7
c (Å)	84.3
β (deg)	109.9
no. of independent reflections	104686 (7205)
completeness (%)	96.5 (90.6)
redundancy	3.6 (2.6)
average I/average σ(I)	33.2 (4.4)
Rsyma (%)	7.1 (21.3)
R-factorc (overall) (%)/no. of reflections	14.3/104686
R-factor (working) (%)/no. of reflections	14.1/99486
R-factor (free) (%)/no. of reflections	18.2/5200
no. of protein atoms	8142
no. of heteroatoms average B value (Å2)	1006
protein atoms	24.1
metals	43.9
solvent	34.5
weighted root-mean-square deviations from ideality
bond lengths (Å)	0.011
bond angles (deg)	1.4
general planes (deg)	0.009
Ramachandran regionsd (%)
most favored	99.0
additionally allowed	1.0
generously allowed	0.0
PDB entry	6OFU

^a$R_{\text{sym}}=\left(\sum |I-I|/\sum I\right)\times 100$.

^bStatistics for the highest-resolution bin.

^cR-factor = $\left(\sum \left|F_{\text{O}}-F_{\text{C}}\right|/\sum \left|F_{\text{O}}\right|\right)\times 100$ where F_O is the observed structure factor amplitude and F_C is the calculated structure factor amplitude.

^dDistribution of the Ramachandran angles according to PROCHECK.³⁶