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. Author manuscript; available in PMC: 2011 Jan 14.

Published in final edited form as: J Med Chem. 2010 Jan 14;53(1):52–60. doi: 10.1021/jm901069a

Table 5.

Data collection and refinement statistics (molecular replacement) for the cruzain/32 complex structure

Data collection
Space group	P6₅22
Cell dimensions
a, b, c (Å)	82.97, 82.97, 101.90
α, β, γ (°)	90, 90, 120
Resolution (Å)	41.56 (1.10) ^*
R_sym or R_merge	0.052 (0.407)
I/σI	33.6 (2.8)
Completeness (%)	92.7 (65.1)
Redundancy	11.6 (4.3)
Refinement
Resolution (Å)	1.10
No. reflections	73808
R_work/R_free	0.141/0.117
No. atoms	2075
Protein	1705
Ligand/ion	23
Water	351
B-factors
Protein	8.29
Ligand/ion	10.43
Water	22.34
R.m.s. deviations
Bond lengths (Å)	0.020
Bond angles (°)	2.006

^*

Values in parentheses are for highest-resolution shell.