Table 1.

Structural Statistics for the MDH•6DHNAD, LDH•6DHNAD and PpRen•NADPH complexes

	MDH with 6DHNAD	LDH with 6DHNAD	PpRen with NADPH
Data collectiona
Beamline	9-2 (Stanford)	9-2 (Stanford)	21-ID-F (APS)
Wavelength (Å)	0.9795	0.9795	0.9787
Space group	P212121	P21	P21
Cell dimensions; a, b, c (Å), β (°)	77.5, 83.8, 89.3, 90	63.6, 126.1, 84.2, 99.9	63.4, 71.0, 74.8, 107.8
Resolution range (Å)b	39.40 – 1.75 (1.78 – 1.75)	39.41 – 1.86 (1.89 – 1.86)	46.02 – 2.09 (2.16 – 2.09)
Rmergec	0.075 (0.548)	0.066 (0.574)	0.071 (0.357)
Total observations	286641 (14580)	373153 (16868)	119090 (10,650)
Total unique observations	58987 (3036)	108172 (5057)	37,538 (3,197)
Mean ((I) / σ(I))	14.3 (2.6)	11.8 (2.0)	11.2 (2.6)
Completeness (%)	99.2 (94.0)	98.7 (93.2)	98.0 (96.0)
Redundancy	4.9 (4.8)	3.4 (3.3)	3.2 (2.9)
Wilson B-factor (Å2)	14.41	19.98	24.99
Refinement
Resolution (Å)	38.76 – 1.75 (1.81 – 1.75)	39.41 – 1.86 (1.93 – 1.86)1.996)	46.02 – 2.09 (2.16 – 2.09)
Rcrystd	0.1545 (0.1915)	0.1698 (0.2762)	0.157 (0.196)
Rfree	0.1809 (0.2173)	0.2104 (0.3050)	0.203 (0.287)
Total unique observations	58918 (5659)	107967 (10506)	37198 (3037)
No. of non-H atoms in model:
Protein	4381	10053	4958
Ligand	88	245	172
Water	473	506	198
rms deviation bonds (Å)	0.010	0.012	0.012
rms deviation angles (°)	1.103	1.17	1.46
Overall mean B-factor (Å2)	17.34	26.32	35.39
Ramachandran plot analysise
Favored region	99.0	97.4	98.0
Allowed region	1.0	2.6	2.0
Outlier region	0.0	0.0	0.0

^adata indexed and scaled with XDS

^bvalues in paretheses are for the highest resolution shell

^cR_merge = Σ_h|I_h – <I>|/Σ_hI_h, where I_h is the intensity of reflection h, and <I> is the mean intensity of all symmetry-related reflections

^dR_cryst = Σ||F_o| – |F_c||/Σ|F_o|, F_o and F_c are observed and calculated structure factor amplitudes. Five percent of the reflections were reserved for the calculation of R_free.

^dCalculated with Molprobity