Table 4. Structure solution and refinement.

Values in parentheses are for the outer shell.

Crystal form	Monoclinic	Orthorhombic	Tetragonal
PDB entry/model used in molecular replacement	1o2d	Monoclinic form	Orthorhombic form
Resolution range (Å)	49.6–2.4 (2.5–2.4)	33.0–2.1 (2.2–2.1)	29.00–1.91 (2.00–1.91)
Completeness (%)	78.88 (19.35)	89.82 (32.73)	94.83 (80.76)
σ Cutoff	None	None	None
No. of reflections used	22218	39750	28792
No. of reflections, working set	21068 (402)	37732 (1057)	26795 (1997)
No. of reflections, test set	1150 (21)	2018 (55)	1774 (127)
Final R cryst	0.14 (0.30)	0.15 (0.35)	0.13 (0.29)
Final R free	0.21 (0.35)	0.20 (0.39)	0.19 (0.35)
Cruickshank DPI	0.20	0.23	0.14
No. of non-H atoms
Protein	5852	5994	3165
Ions†	1	1	95
Coenzymes‡	79	48	31
Other ligands§	—	14	12
Water	167	293	462
Total	6099	6350	3765
R.m.s. deviations
Bonds (Å)	0.003	0.005	0.008
Angles (°)	0.61	0.96	1.12
Average B factors (Å2)
Protein	66	45	41
Ions†	70	65	61
Coenzymes‡	80	41	72
Other ligands§	—	73	100
Water	57	49	52
All atoms	66	46	43
Ramachandran plot
Favored regions (%)	97.2	96.4	97.9
Additionally allowed (%)	2.8	3.5	2.1
Outliers (%)	0.0	0.1	0.0
PDB code	6c75	6c76	6c7l

^†Ions are Fe³⁺ in molecules A of PDB entries 6c75 and 6c76 and PO₄ ³⁻ in PDB entry 6c7l.

^‡Coenzymes are NADP (NAP) and 2′-monophosphoadenosine 5′-diphosphate (ATR). NADP is present in molecules A of PDB entries 6c75 and 6c76, and ATR is present in PDB entry 6c7l and molecule B of PDB entry 6c75.

^§Other ligands are acetic acid (ACY) and triethylene glycol (PGE) in PDB entry 6c76 and 1,2-ethanediol (EDO) and MPD in PDB entry 6c7l.