Table 1. Data collection, refinement and model building statistics of mLTC4S in complex with sulfate (apo-form), GSH and S-hexyl GSH.

Data set	SO4 2− (Apo-form)		GSH	S-hexyl GSH
Data collection
Wavelength (Å)	0.96863		0.93990	0.93928
Resolution range (Å)	42.39–2.7 (2.85–2.7)		28.2–2.7 (2.85–2.7)	48.82–2.65(2.79–2.65)
Unit-cell parameters (Å,°)	a = b = c = 169.6, α = β = γ = 90		a = b = c = 169.3, α = β = γ = 90	a = b = c = 169.1 α = β = γ = 90
Space group	F23		F23	F23
Observed reflections	46866		143931	158139
Unique reflections	17347		27094	19576
Completeness (%)	99.5 (99.0)		100 (100)	100 (100)
<I/σ(I)>	14.0 (0.9)		21.3 (0.6)	24.7 (0.5)
R merge a (%)	4.6 (82)		7.9 (129)	6.0 (157)
Average multiplicity	3.3		11.1	10.9
Wilson B-factor (Å2)	78.62		68.64	74.7
Refinement
Reflections used in working set	11160		11164	11766
Reflections used in test set	558		558	584
Maximum resolution (Å)	2.7		2.7	2.65
Rwork b/Rfree c (%)	23/26		21.3/24	21.7/24.5
No. of protein atoms	1181		1172	1157
No. of ligand atoms, ions	49		54	72
Average B-factor (Å2)	83.59		77.76	82.93
R.m.s.d. from ideal
Bond lengths (Å)	0.010		0.010	0.010
Bond angles (°)	1.284		1.278	1.367
Ramachandran statistcs of φ/ψ angels d (%)
Preferred regions	91.78	95.17			95.8
Allowed regions	7.56	6.78			8.62
Outliers	1.37	1.38			1.4
PDB ID	4NTA	4NTB			4NTF

^a R _merge = ∑_hkl∑_i|I_i(hkl) – <I(hkl)>|/∑_hkl∑_i|I_i(hkl)|, where I_i(hkl) is the intensity of the ith measurement of reflection hkl and <I(hkl)> is the average intensity of this reflection.

^b R = ∑ ||F_obs|–|F_calc||/∑ |F_obs|.

^c R_free [38] was monitored with 5% of the reflection data excluded from refinement.

^das determined by MolProbity.

Values for the highest resolution shell are given in parentheses.