. Author manuscript; available in PMC: 2013 Jun 28.

Published in final edited form as: J Med Chem. 2012 Jun 8;55(12):5933–5941. doi: 10.1021/jm300489v

Table 1.

Data Collection and Refinement Statistics. Statistics for highest resolution shell are given in parentheses.

Data Collection
Space group	P 2₁
Unit cell parameters:
a,b,c (Å)	a = 85.41, b = 123.46 c = 203.33
Resolution (Å)	2.3 (2.40–2.26)
No. reflections	1122813 (88235)
No. averaged reflections (unique)	356995 (39737)
R_merge (%)	10.7 (53.0)
I/σI	9.4 (2.1)
Completeness %	91.8 (63.4)
Refinement
Resolution range (Å)	20.0 – 2.5
no. reflections in working set	137932
no. reflections in test set	7281
R_crys (%)	24.1
R_free (%)	29.2
Wilson B (Å²)	29.8
average B-factor (Å²) (protein)	30.6
No. of protein molecules in asymmetric unit	16
RMSD from ideal geometry:
Bond lengths (Å)	0.016
Bond angles (deg)	1.816
Ramachandran plot
allowed (%)	95.1
generous (%)	0.4
disallowed (%)	0.00