Table I.

Crystallographic Data and Refinement Statistics

	UVDE pH 4.4	UVDE K229L	UVDE K229R	UVDE E175A
Data collection
Beam line	ESRF ID14-2	ESRF ID14-2	ESRF ID14-2	ESRF ID14-2
Detector	MAR225 CCD	MAR225 CCD	MAR225 CCD	MAR225 CCD
Resolution range (Å)	28.78–1.91 Å	37.11–2.30 Å	46.37–3.15 Å	40.46–2.74 Å
	(2.01–1.91 Å)a	(2.42–2.30 Å)	(3.32–3.15 Å)	(2.89–2.74 Å)
Multiplicity	6.4 (6.5)	11.3 (11.5)	10.7 (11.0)	4.4 (4.4)
Completeness (%)	99.2 (100)	99.2 (99.8)	95.3 (96.2)	99.3 (99.8)
Rmergeb (%)	0.048 (0.282)	0.078 (0.367)	0.134 (0.366)	0.087 (0.364)
Rpimc(%)	0.020 (0.113)	0.025 (0.122)	0.043 (0.117)	0.048 (0.203)
I/sigma	10.2 (2.0)	8.3 (2.0)	5.4 (2.0)	8.0 (2.0)
Space group	P6122	P6122	P6122	P6122
No. of molecules in asymmetric unit	1	1	1	1
Unit cell parameters a/b/c (Å)	107.14 × 107.14 × 90.83	113.39 × 113.39 × 89.39	107.11 × 107.11 × 91.12	113.38 × 113.38 × 89.08
Crystallization condition	0.1M Ac pH 4.4	0.5M (NH4)2SO4	0.1M Ac pH 5.6	0.5M (NH4)2SO4
	2M Naformate	0.1M Ac pH 6	1M Naformate	0.1M Ac pH 6
	1 mM MnCl2	1M Li2SO4		1M Li2SO4
Molecular replacement
Correlation coefficent	0.613	0.658	NA	0.639
R factor of correct solution/second peak	0.515/0.643	0.442/0.625	NA	0.416/0.610
Refinement
No. of reflections used in refinement	22,835	14,615	5122	8773
Cutoff	None	None	None	None
Resolution range (Å)	28.78–1.91 Å	34.28–2.30 Å	46.18–3.15 Å	35.03–2.74 Å
	(1.96–1.91 Å)a	(2.36–2.30Å)	(3.23–3.15 Å)	(2.81–2.74 Å)
R factord	0.196 (0.286)	0.188 (0.198)	0.195 (0.232)	0.198 (0.295)
Rfreee	0.244 (0.363)	0.244 (0.278)	0.249 (0.360)	0.245 (0.363)
Ramanchandran statisticsf (%)	91.1/7.6/0.8/0.4	89.8/8.9/0.4/0.8	91.5/7.7/0.0/0.9	91.9/6.8/0.9/0.4
R.m.s. deviations (bonds, Å/angle, °)g	0.019/1.689	0.014/1.545	0.006/0.945	0.009/1.320
Average atomic B-factor for protein/Mn/solvent atoms	25.4/NA/33.0	30.6/65.2/30.6	32.6/NA/32.4	22.8/74.3/11.0
Wilson plot B-factor	25.0	35.9	54.4	47.3

^aValues in parentheses are for the highest resolution bin, where applicable.

^bR_merge = Σ|I − 〈I〉|/Σ| I|.

^cRefs.¹³ and¹⁴.

^dR = Σ||Fobs(hkl) | − |Fcalc(hkl) || /Σ|Fobs(hkl) |.

^eAbout 5% of the reflections were used for the crossvalidation set. These reflections were randomly chosen.

^fAccording to the program PROCHECK¹⁵. The percentages are indicated of residues in the most favored, additionally allowed, generously allowed, and disallowed regions of the Ramachandran plot, respectively.

^gEstimates provided by the program REFMAC¹⁶.