. Author manuscript; available in PMC: 2012 Apr 28.

Published in final edited form as: J Med Chem. 2011 Mar 21;54(8):2891–2901. doi: 10.1021/jm101642g

Table 3.

X-ray diffraction data for the co-crystals of 2′-fluoro-6-iodo-UMP (33) bound to human ODCase.

Diffraction data
Resolution (Å)		1.35(1.40–1.35)
Measured reflections (n)		58,884
Unique reflections (n)		56,107
Completeness (%)		94.1(97.7)
R_sym (%)		7.3 (47.6)
Space group		C222₁
Cell dimensions (Å);	a	78.499
	b	116.0
	c	62.1
Molecules in asymmetric unit (n)		1
Refinement statistics
Resolution (Å)		50–1.35 (1.35–s1.38)
Protein atoms (n)		2,300
Water molecules (n)		280
Reflections used for R_free (n)		2,994 (220)
R_work (%)		15.5 (23.8)
R_free (%)		17.5 (25.6)
Root mean square deviation bond length (Å)		0.010
Root mean square deviation bond angle (°)		1.44
Average B-factor (Å²)		14.0