TABLE 3.

Data collection and refinement statistics^a

Parameter	Value(s) for:
	SeMet-FimV	Native FimV
Data collection statistics
Beamline	NSLS X29	NSLS X29
Wavelength (Å)	0.9791	1.075
Space group	P41212	P212121
Unit cell dimensions
a, b, c (Å)	42.33, 42.33, 139.48	34.0, 58.5, 136.7
α, β, γ (˚)	90.0, 90.0, 90.0	90.0, 90.0, 90.0
Molecules per ASU	2	6
Resolution range (Å)	50.0–2.05 (2.09–2.05)	50.0–2.00 (2.07–2.00)
Total reflections	122,397	246,901
Unique reflections	8,648 (412)	18,054 (1,394)
Redundancy	14.2 (11.1)	13.7 (10.6)
Completeness (%)	99.9 (99.3)	94.6 (76.2)
Mean I/σI	33.9 (6.2)	20.8 (2.5)
Rmerge (%)b	7.2 (47.8)	15.1 (78.1)
Refinement statistics
Rwork/Rfree (%)c	21.5/24.2	20.8/25.8
Resolution range (Å)	40.50–2.05	44.45–2.01
No. of reflectionsd	8,314	17,404
No. of atoms	984	2,244
Protein	949	2,159
Water	35	85
RMSD
Bond length (Å)	0.013	0.002
Bond angle (˚)	1.042	0.541
Avg B (Å2)e	38.8	39.8
Protein	38.8	39.7
Water	40.4	42.2
Coordinate error (Å)f	0.23	0.25
Ramachandran statistics (%)g
Most favored regions	95.97	99.31
Allowed regions	4.03	0.69
Disallowed regions	0.00	0.00
PDB ID	4MAL	4MBQ

^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| − k|F_calc| |/|F_obs|, where F_obs and F_calc are the observed and calculated structure factors, respectively. R_free is the sum extended over a subset of reflections (9.92 and 10.08% for SeMet-FimV and native FimV, respectively) excluded from all stages of the refinement.

^dOnly reflections with F_obs/σ(F_obs) of ≥1.34 were used for SeMet-FimV model refinement. All unique reflections in the resolution range of 44.45 to 2.01 Å were included without further cutoff criteria for refinement of native FimV.

^eAs calculated using Phenix Refine (43, 44).

^fMaximum-likelihood-based coordinate error, as determined by PHENIX (62).

^gAs calculated using MolProbity (63).