. Author manuscript; available in PMC: 2010 Dec 1.

Published in final edited form as: J Comput Aided Mol Des. 2009 Jun 12:10.1007/s10822-009-9283-2. doi: 10.1007/s10822-009-9283-2

Table 1.

Data refinement and statistics for DJ-1 MSCS experiments

Data collection
Solvent	ACN	Ethanol	DMF	DMSO	TFE
Space group	P3₁21	P3₁21	P3₁21	P3₁21	P3₁21
Wavelength (Å)	1.03	1.03	1.03	1.03	1.03
Resolution (Å)	1.53	1.53	1.53	1.53	1.53
Completeness (%)	99.77	99.82	99.93	99.79	99.92
Refinement
Unique reflection	34492	34940	34897	34651	35456
R-factor (R_free) (%)¹	13.3 (15.6)	11.8 (14.2)	13.0 (15.7)	15.7 (13.1)	24.6 (25.7)
Average B-factor (Å²)	17	16.8	13.7	15.6	10.5

R-factor = Σ||F_o| − |F_c||/Σ|F_o|, where F_o and F_c are the observed and calculated structure-factor amplitudes. R_free is monitored with 5% reflections excluded from refinement.