TABLE 1.

Data collection and refinement statistics

	OAH	OAH/DFOA/Mn2+	OAH/OA/Mn2+
Space group	P42212	P42212	P42212
Cell dimension	a = b = 82.7, c = 73.8 Å	a = b = 82.1, c = 72.7 Å	a = b = 82.1, c = 72.7 Å
No. of molecule/asymmetric units	1	1	1
Data collection
Wavelength	1.0000 Å	1.5418 Å	1.5418 Å
Resolutiona	45.9-1.30 Å (1.33-1.30 Å)	20.0-1.55 Å (1.59-1.55 Å)	20.0-1.65 Å (1.70-1.65 Å)
No. of observed reflections	809,806	389,690	333,866
No. of unique reflections	58,937	36,608	30,472
Completenessa	92.8% (50.7%)	99.9% (99.9%)	99.8% (99.8%)
Rmergea	0.044 (0.345)	0.068 (0.492)	0.076 (0.51)
〈I/σ(I)〉a	36.2 (2.7)	21.1 (3.7)	22.3 (3.0)
Refinement
Resolutiona	45.9-1.30 Å (1.35-1.30 Å)	20-1.55 Å (1.59-1.55 Å)	20-1.65 Å (1.7-1.65 Å)
Rworka	0.131 (0.249)	0.173 (0.331)	0.172 (0.295)
Rfreea	0.166 (0.301)	0.199 (0.360)	0.201 (0.307)
r.m.s.d.b bond length	0.010 Å	0.006 Å	0.005 Å
r.m.s.d.b bond angle	1.3°	0.9°	0.9°
〈B〉 Wilson statistic	13.2 Å2	12.5 Å2	14.5 Å2
Estimated coordinate error (maximum likelihood)	0.14 Å	0.18 Å	0.21 Å
Ramachandran plot
Allowed	99.6%	99.6%	99.6%
Disallowed	0.4%	0.4%	0.4%
No. of non-hydrogen protein atoms	2159	2236	2179
No. of water molecules	410	335	306
No. of Ca2+/Mn2+/DFOA/OA	3/0/0	1/1/1/0	1.0/0.7 + 0.3/0/0.7

^a R_merge = Σ_hkl((Σ_j|I_j − 〈I〉|)/Σ_j|I_j|). R = Σ_hkl‖F_o| − |F_c‖/Σ_hkl|F_o|, where F_o and F_c are the observed and calculated structure factors, respectively. R_work corresponds to the reflections used in the refinement; R_free refers to 5% randomly selected reflections omitted from the refinement (52). Values in parentheses are for the highest resolution shell.

^b r.m.s.d. is root mean square deviation.