. Author manuscript; available in PMC: 2017 May 4.

Published in final edited form as: J Am Chem Soc. 2016 Apr 26;138(17):5659–5665. doi: 10.1021/jacs.6b01966

Table 1.

Data collection and refinement statistics (Molecular replacement).

	Ti(IV) human serum transferrin^*
Data collection
Space group	P2₁2₁2₁
Cell dimensions
a, b, c (Å)	88.28, 102.02, 197.90
α, β, γ (°)	90.00, 90.00, 90.00
Resolution (Å)	49.39-2.68 (2.78-2.68)^†
R_sym	0.09 (0.78)
I/σI	33.0 (2.2)
Completeness (%)	96 (84)
Redundancy	2.0 (2.0)
Refinement
Resolution (Å)	49 - 2.68
No. reflections	93,205
R_work/R_free	0.20/0.24
No. atoms
Protein	10375
Ligand	153
Water	0
B-factors
Protein	97.95
Ligand	147.44
R.m.s deviations
Bond lengths (Å)	0.003
Bond angles (°)	0.670

A single crystal was used for structure determination.

^†

Highest resolution shell is shown in parenthesis.