Table 1:

X-ray data collection and refinement statistics for tmMBPs

	tmMBP1-MTT	apo tmMBP2	tmMBP2-MTT	apo tmMBP3	tmMBP3-MAL
PDB ID	6DTU	6DTT	6DTS	6DTR	6DTQ
Data collection
Resolution range (Å)	50.0 – 1.5 (1.55 – 1.50)	30.0 – 1.9 (1.97 – 1.90)	50.0 – 1.5 (1.54 – 1.50)	40.0 – 2.3 (2.38 – 2.30)	40.0 – 2.1 (2.23 – 2.15)
Space group	P 1	P 21 21 21	P 1	C 2 2 21	P 21 21 21
Unit cell
a, b and c (Å)	34.6, 55.4, 93.5	78.9, 91.0, 100.2	35.4, 56.1, 88.3	65.5, 137.4, 145.0	82.3, 124, 174.8
α, β, and γ (°)	96.8, 93.6, 101.9	90.0, 90.0, 90.0	89.5, 84.6, 89.6	90.0, 90.0, 90.0	90.0, 90.0, 90.0
Unique reflections	90224	55922	98262	27256	93556
Multiplicity*	2.1 (2.1)	3.0 (2.8)	1.9 (1.9)	2.4 (2.3)	3.2 (2.9)
Completeness (%)	83.4 (83.3)	97.1 (98.3)	90.3 (85.4)	92.5 (92.4)	95.2 (88.5)
R-merge	0.077 (0.464)	0.056 (0.472)	0.036 (0.125)	0.129 (0.641)	0.086 (0.497)
Mean I/σ(I)	8.3 (3.0)	16.8 (2.3)	19.7 (7.1)	7.6 (2.0)	11.2 (2.1)
Wilson B-factor	16.99	26.62	18.53	40.09	28.14
Refinement
Reflections used in refinement	90177	55874	98260	27237	93498
Reflections used for R-free	1999	2000	1969	1363	4624
R-work	0.205 (0.304)	0.193 (0.280)	0.169 (0.203)	0.164 (0.283)	0.174 (0.280)
R-free	0.227 (0.318)	0.234 (0.331)	0.191 (0.225)	0.193 (0.319)	0.205 (0.332)
Number of non-hydrogen atoms in refinement
macromolecules	5930	5854	5891	3145	12526
ligands	90	0	90	5	96
solvent	524	389	730	88	514
RMS Bond length (Å)	0.007	0.006	0.013	0.004	0.002
RMS Bond angle (°)	0.9	0.8	1.2	0.7	0.6
Ramachandran allowed (%)	0.8	1.7	0.7	2.8	1.5
Ramachandran outliers (%)	0.0	0.1	0.0	0.0	0.0
Ramachandran favored (%)	99.2	98.2	99.3	97.2	98.5
Clashscore	3.5	2.5	3.1	4.4	2.2
Average B-factor	20	28	21	48	31
macromolecules	20	28	21	48	31
ligands	16	N/A	17	44	19
solvent	26	33	29	46	33

^aNumber in parentheses represent values in the highest resolution shell