Table 5.

Data collection and refinement

	VioC·L-Arg·Fe(II)·tartrate	VioC·hArg	VioC·hArg·Fe(II)·succinate
Data processing
Beam line	XO6SA, SLS	ID14-4, ESRF	ID14-4, ESRF
Wavelength (Å)	0.9794	0.9755	0.9795
Detector	PILATUS-6M	ADSC315r	ADSC315r
Space group	C2	C2	C2
a,b,c(Å);β(°)	80.63, 67.34,	80.91,66.83, 62.73;	80.77, 66.93,
	62.42; 108.83	109.16	62.90; 109.16
Resolution (Å)	20.0–1.3	20.0–1.10	20.0–1.16
Total reflections	329984	448872	293649
Unique reflections	76258	123576	99570
Completenessa (%)	98.3 (90.2)	97.0 (84.9)	91.3 (65.7)
<I> / σ<I>a	10.1 (2.6)	14.1 (1.5)	10.6 (2.1)
R merge b	0.080 (0.631)	0.040 (0.571)	0.063 (0.249)
Wilson B-factor (Å2)	12.4	9.07	9.62
Refinement
Rworka,c	0.161 (0.305)	0.143 (0.293)	0.132 (0.252)
Rfreea,d	0.212 (0.304)	0.178 (0.336)	0.171 (0.293)
Used reflections	74865	121303	97778
Mean B-factor(Å2)	17.52	14.18	13.98
No. of atoms	2954	3232	3170
No. water mol.	288	451	381
No. heterogens	13	10	12
r.m.s.d. from ideal
Bond lengths (Å)	0.008	0.011	0.010
Bond angles (deg.)	1.13	1.45	1.36
Torsions (deg.)	7.54	6.79	7.20

^avalues in parentheses correspond to the highest resolution shell

^bR_merge = Σ_hkl Σ_i (I_i(hkl) - <I (hkl) >) / Σ_hkl Σ_i I_i(hkl)

^cR_work = Σ (F_obs–F_calc) / Σ(F_obs)

^dR_free crystallographic R-factor based on 5.1% of the data withheld from the refinement for cross-validation