Table 1.

 X-ray data collection and refinement statistics

Data collection	PilV (orthorhombic)		PilV (monoclinic)
SSRL beamline	SSRL 7-1	SSRL 7-1	SSRL 12-2
Wavelength (Å)	0.976	0.979	0.969
Space group	P212121	P212121	C2
Unit-cell parameters
a, b, c (Å)	21.8, 39.3, 109.6	21.8, 39.3, 109.6	46.3, 21.8, 83.8
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 104, 90
Resolution (Å)	1.96	1.96 (2.07 to 1.96)	1.41 (1.43 to 1.41)
Solvent content (%)	42.4	42.4	33.8
Molecules/AU*	1	1	1
Total no. of reflections†	53,268 (2,538)	52,638 (6,230)	91,105 (4,625)
Unique reflections	7,263 (442)	7,182 (947)	15,424 (772)
Multiplicity	7.3 (5.7)	7.3 (6.6)	5.9 (6.0)
Completeness (%)	98.7 (89.2)	98.8 (94.6)	95.9 (97.0)
≤I/σ(I)≥	23.9 (5.5)	24.3 (6.9)	12.2 (4.0)
Rmerge‡ (%)	6.6 (28.8)	5.4 (23.7)	10.8 (90.0)
Rpim§ (%)	2.6 (12.9)	2.5 (10.8)	4.3 (0.359)
CC1/2¶	0.999 (0.981)	0.999 (0.986)	0.997 (0.843)
Wilson B factor (Å2)	17.1		8.8
Refinement and model statistics
No. of reflections used	7,217		1,5402
Rwork#	0.185		0.172
Rfreeǁ	0.255		0.206
RMSD
Bond lengths (Å)	0.007		0.009
Bond angles (°)	0.932		1.024
No. of non-H atoms
Protein	792		835
Ligand	18		14
Water oxygens	73		106
Average B factor (Å2)
Protein atoms	27.1		13.3
Ligands	46.8		33.5
Water oxygens	35		22.6
Ramachandran plot
Favored (%)	100		99
Allowed (%)	100		0
Outlier (%)	0		1
PDB code	5V23		5V0M

*Values in parentheses indicate the highest resolution shell.

^†AU, asymmetric unit.

^‡R_merge = Σ_hΣ_i | I_i(h) - <I(h)> | / Σ_hΣ_iI_i(h).

^§R_pim = Σ_hkl {1/(N_hkl – 1)} ^1/2 Σ_i | I_i(hkl) - <I(hkl) > | / Σ_hkl Σ_i I_i(hkl).

^¶CC_1/2.

^#R_work = Σ_hkl | |F_obs| - |F_calc| | / Σ_hkl |F_obs|.

^ǁR_free is the cross-validation R factor for 5% of the reflections against which the model was not refined.