Table 2.

X-ray structures refinement data

PDB ID	2PZJ	2Q1T	2Q1U	2Q1S	2PZK	2PZL	2PZM	2Q1W
Crystal	WbmF-NAD+	WbmF-NAD+-UDP soak	WbmF-NAD+-UDP co-crystal	WbmF-NADH	WbmG-GDP-Man soak	WbmG-UDP-glucose soak	WbmG-UDP co-crystal	WbmH native
Ligands	NAD+	NAD+, UDP	NAD+, UMP	NADH	NAD	NAD, UMP	NAD, UDP	NAD
Refinement
Resolution (Å)	40–1.90	30–1.75	50–1.70	50–1.50	30–2.10	30–2.40	30–2.00	80–2.20
No. unique reflections	27,275	33,895	81,311	57,271	38,661	27,549	51,158	49,975
No. reflections used in refinement	25,919	32,210a	77,250a	54,327	36,601a	26,162	48,524a	47,385
Rwork/Rfree	16.1/20.4	18.3/21.9	17.7/21.1	19.1/22.6	18.8/24.2	18.6/23.5	17.1/22.1	17.9/22.7
No. atoms	2774	2835	5791	2887	5048	4954	5359	7267
Protein	2538	2557	5154	2596	4643	4670	4750	6820
Ligand/ion	44	69	142	44	89	130	136	132
Water	192	209	495	247	316	154	473	415
B-factors
Protein	30.5	41.3	19.7	44.9	34.3	34.6	27.2	29.1
Ligand/ion	21.2	35.6	27.8	27.4	27.5	27.8	39.7	24.4
Water	36.9	40.3	38.2	45.0	38.8	33.3	39.4	31.8
RMSD
Bond lengths (Å)	0.014	0.015	0.015	0.014	0.014	0.015	0.017	0.016
Bond angles (°)	1.46	1.75	1.54	1.63	1.60	1.59	1.70	1.51
Ramachandran plotb
Favoured (%)	98.1	98.2	98.9	98.8	98.4	97.2	97.9	97.3
Allowed (%)	1.5	1.5	1.1	0.9	1.1	2.1	1.6	2.4
Outliers (%)	0.3	0.3	0.0	0.3	0.5	0.7	0.5	0.3

Data collection statistics have been previously described.²⁰R = ∑<F_obs − F_calc>/∑<F_obs>.

^aThe free set of reflections was included in the final round of refinement.

^bRamachandran plot analysis was performed using RAMPAGE (http://mordred.bioc.cam.ac.uk/~rapper/rampage.php) for which expected values for well-refined, high-resolution structures are 98% favoured, 2% allowed.⁶⁵