Table 3.

Data collection and phasing statistics.

	Data collection statistics
	Free (SeMet)	FBP co-crystal	GAP/DHAP co-crystal	G6P co-crystal	F6P co-crystal
Space group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
Cell parameters (Å)	52.3, 83.3, 116.7	51.4, 83.2, 116.5	55.5, 83.8, 113.7	55.5, 83.8, 113.6	55.5, 83.6, 113.7
Molecules in asymmetric unit	2	2	2	2	2
Wavelength (Å)	0.979	0.979	1.542	0.979	0.977
Resolution (Å)	34–1.65	23.64–1.70	35.9–1.80	49.8–1.80	49.8–1.85
	(1.66–1.65)	(1.76–1.70)	(1.86–1.80)	(1.86–1.80)	(1.92–1.85)
Unique reflections	113 636	50 944	49 172	49 657	45,227
Redundancy	5.3 (4.6)	4.7 (4.2)	4.9 (2.9)	6.7 (3.2)	6.3 (5.5)
Completeness (%)	97.1 (99.2)	91.4 (94.2)	99.2 (95.6)	99.0 (90.9)	99.2 (97.2)
R_merge^a	8.7 (62.7)	7.3 (66.6)	6.0 (51.0)	7.5 (48.9)	10.0 (42.9)
Average I/σ(I)	52.2 (3.6)	21.86 (2.0)	38.7 (2.1)	24.1 (1.9)	21.82 (3.0)
Wilson B (Å²)	23.0	29.0	33.1	25.5	20.2

Phasing statistics
Dataset used for phasing		Free (SeMet)

Se sites (expected/found)		16/16
Resolution shell limit (Å)	10.72	6.01	4.17	3.19	2.59	2.18	1.88	1.65
Phasing power^b	0.83	0.91	1.26	1.1	1.1	0.69	0.36	0.28
R_cullis^c	0.82	0.79	0.64	0.68	0.66	0.88	1.00	0.98

The data in parentheses refer to the highest-resolution shell.

R_merge = (|I_hkl – ⟨I⟩|)/I_hkl, where the average intensity ⟨I⟩ is taken over all symmetry equivalent measurements and I_hkl is the measured intensity for any given reflection.

Phasing power = Σ|F_H|_calc/Σ||F_PH|_obs − |F_PH|_calc|, where |F_H|_calc is the calculated structure factor amplitude for the heavy atom model, and |F_PH|_obs and |F_PH|_calc are the observed and calculated, respectively, structure factor amplitudes for the derivative.

R_cullis = Σ||F_PH + F_P| – |F_H|_calc|/Σ|F_PH − F_P|, where |F_H|_calc is the calculated structure factor amplitude for the heavy atom model, and F_PH and F_P are the observed structure factors for derivative and protein respectively.