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. Author manuscript; available in PMC: 2016 Jun 5.

Published in final edited form as: Chem Biol Interact. 2014 Nov 4;234:29–37. doi: 10.1016/j.cbi.2014.10.028

Table 1.

Data collection and refinement statistics of ALDH1A1-NADH.

Data Collection	Apo-ALDH1A1 N121S (PDB 4WJ9)	ALDH1A1-NADH Wild-type (PDB 4WB9)
Space Group	P422	P422
Cell Dimensions
a,b,c [Å]	109, 109, 83	109, 109, 83
α,β,γ [°]	90, 90, 90	90, 90, 90
Resolution [Å]	50 – 1.75	50 – 2.1
R_merge	0.056 (0.59)	0.09 (0.52)
I/σ_i	31.5 (3.9)	17.8 (4.9)
Completeness [%]	99 (97)	99 (100)
Redundancy	9.6 (8.5)	8.3 (7.9)
Refinement
No. of Reflections	48862	29814
R_work/R_free	0.19/0.21	0.18/0.23
No. of Atoms
Protein	3839	3837
Ligand/Ions	2	50
Water	246	215
R.M.S. Deviations
Bond Lengths [Å]	0.010	0.017
Bond Angles [°]	1.21	1.8

Numbers in parenthesis represent value of highest resolution shell.