TABLE 1.

Data collection and refinement statistics

	Oxidized E18D DJ-1	Oxidized E18Q DJ-1
Data collection
Space group	P3121	P3121
Cell dimensions
a = b, c (Å)	74.75, 74.80	74.77, 74.79
Resolution (Å)a	30-1.20 (1.24-1.20)	30-1.15 (1.18-1.15)
Rmergeb	0.066 (0.640)	0.092 (0.379)
<I>/<σ(I)>	32.0 (3.7)	25.7 (6.9)
Completeness (%)	99.8 (100)	99.8 (100)
Redundancy	9.9 (9.5)	10.0 (9.8)
Refinement
Resolution (Å)	30-1.20	30-1.15
No. of reflections	75,731	85,756
Rwork; Rwork for Fo > 4σ(Fo) (%)c	12.2; 11.0	11.6; 10.0
Rfree; Rfree for Fo > 4σ(Fo) (%)d	15.5; 14.2	14.5; 13.6
Rall; Rall for Fo > 4σ(Fo) (%)e	12.4; 11.1	11.6; 10.0
No. of atoms
Protein	1458	1439
Water	261	288
Beq factors (Å2)
Protein	15.0	16.6
Water	34.9	32.6
Root mean square deviations
Bond lengths (Å)	0.014	0.015
Bond angle 1-3 distances (Å)	0.030	0.030

^aValues in parentheses are for the highest resolution shell.

^bR_merge = , where i is the ith observation of a reflection with indices, h, k, and l, and angle brackets indicate the average over all i observations.

^cR_work = , where is the calculated structure factor amplitude with indices h, k, and l.

^dR_free is calculated as R_work, where the values are taken from a test set comprising 5% of the data that were excluded from the refinement (25).

^eR_all is calculated as R_work, where the values include all measured data (including the R_free test set).