Skip to main content

View full-text article in PMC

. Author manuscript; available in PMC: 2015 May 26.

Published in final edited form as: Chembiochem. 2014 Apr 25;15(8):1111–1120. doi: 10.1002/cbic.201402027

Table 2. Data collection and refinement statistics.

Protein	TcCYP51
PDB ID	4COH
Small molecule ID	T9H

Data Collection
Space group	P2₁2₁2₁
Cell dimensions:
a, b, c (Å)	79.2, 96.4, 137.1
α, β, γ (°)	90, 90, 90
Molecules in AU	2
Wavelength	1.11587
Resolution (Å)	2.08
R_sym or R_merge (%)	14.7 (88.7)^[a]
I/σI	9.2 (1.8)
Completeness (%)	95.6 (76.0)
Redundancy	7.2 (4.9)
Refinement
No. reflections	57134
R_work/R_free (%)	17.4/24.3
No. atoms
Protein	7084
Heme	86
Inhibitor	88
Solvent	676
Mean B value	25.1
B-factors
Protein	24.7
Heme	20.9
Inhibitor	17.4
Solvent	32.5
R.m.s deviations
Bond lengths (Å)	0.022
Bond angles (°)	2.012

^[a]

Values in parentheses are for highest-resolution shell