TABLE 1.

Diffraction and refinement statistics

	PcyA-18EtBV	PcyA-BV13	E76Q-BV
Crystallographic data
Space group	P21212	P21212	P21212
Unit cell dimensions, Å
a	70.82	70.79	70.68
b	95.09	94.80	95.70
c	42.78	42.65	42.73
Diffraction statisticsa
Wavelength (Å)	1.0000	0.7085	1.0000
Resolution (Å)	1.48	1.04	1.40
No. of observations	160,844	801,164	384,326
No. of unique reflections	46,254	134,142	57,594
Completeness (%)	95.3 (97.9)	99.4 (98.9)	99.4 (98.4)
Mean Io/σ (I)	14.2	13.9	23.8
Rsymb (%)	6.6 (30.7)	4.8 (27.9)	5.5 (29.5)
Refinement statistics
Rc/Rfreed (%)	16.4/19.7	12.5/14.8	17.5/19.2
No. of sulfate ion/water molecules	0/304	1/375	0/334
Root mean square deviations from ideal value
Bond length (Å)	0.014	0.027	0.008
Bond angle (°)	1.47	2.75	1.22
Ramachandran plot
Most favored (%)	95.2	93.3	93.8
Additionally allowed (%)	4.3	6.2	5.7
Generously allowed (%)	0.5	0.5	0.5

^a Values in parentheses correspond to the highest resolution shell (PcyA-18EtBV complex, 1.56–1.48 Å; PcyA-BV13 complex, 1.08–1.04 Å; E76Q-BV, 1.45–1.40 Å).

^b R_sym = Σ_hklΣ_i|I_i(hkl) − 〈I(hkl)〉|/Σ_hklΣ_iI_i(hkl).

^c R-factor = Σ_hkl‖F_o(hkl)| − |F_c(hkl)‖/Σ_hkl|F_o(hkl)|.

^d R_free is the R-factor calculated for 5% of the data not included in refinements.