Table 1.

Data collection and refinement statistics for the MoeO5 crystals. All positive reflections were used in the refinement. Values in parentheses are for the outermost resolution shells.

	Native	FsPP (3 hours)	FsPP (overnight)	PPi	3PG
Data collection
Space group	P21	P1	P1	P1	P1
Unit-cell
a (Å)	59.0	46.6	46.7	46.7	46.8
b (Å)	84.5	58.9	58.6	59.7	58.7
c (Å)	59.6	58.8	58.9	59.1	59.2
α (°)	90.0	97.6	97.7	66.7	97.8
β(°)	112.3	108.4	112.2	71.1	112.6
γ(°)	90.0	112.5	108.6	66.0	108.2
Resolution (Å)	25 – 1.39 (1.44 – 1.39)	25 – 1.57 (1.63 – 1.57)	25 – 1.8 (1.86 – 1.80)	25 – 1.66 (1.72 – 1.66)	25 – 1.66 (1.72 – 1.66)
Unique reflections	105467 (10291)	70651 (6964)	46862 (4623)	59540 (5880)	59984 (5912)
Redundancy	5.1 (5.0)	4.0 (4.0)	4.0 (3.9)	4.0 (4.0)	4.0 (4.0)
Completeness (%)	97.5 (95.5)	96.8 (95.1)	96.6 (95.2)	96.1 (94.8)	96.2 (95.0)
Average I/s(I)	24.8 (3.4)	42.4 (6.4)	37.3 (9.0)	37.1 (9.4)	39.9 (11.4)
Rmerge (%)	6.9 (55.6)	3.3 (26.6)	3.2 (9.9)	3.1 (9.8)	3.5 (8.6)
Refinement
No. of reflections	99738 (8573)	69049 (6216)	46545 (4495)	59066 (5627)	59609 (5666)
Rwork (95% of data)	0.168 (0.222)	0.163 (0.203)	0.161 (0.179)	0.161 (0.184)	0.158 (0.179)
Rfree (5% of data)	0.189 (0.250)	0.191 (0.243)	0.192 (0.209)	0.186 (0.227)	0.187 (0.220)
R.m.s.d. bonds (Å)	0.020	0.019	0.020	0.020	0.020
R.m.s.d. angles (°)	1.9	1.9	2.0	1.9	2.0
Dihedral angles
Most favored (%)	96.2	95.8	95.8	96.2	96.0
Allowed (%)	2.6	3.0	3.2	2.8	2.8
Disallowed (%)	1.2	1.2	1.0	1.0	1.2
No. of non-H atoms
Protein	3927	3927	3943	3932	3927
Water	590	467	405	432	470
Ligand	53	53	72	62	59
Average B (Å2)
Protein	13.1	18.6	18.0	13.9	14.1
Water	26.9	31.6	28.6	26.1	26.4
Ligand	12.6	21.2	25.3	17.6	15.8
PDB ID code	3VK5	3VKA	3VKB	3VKC	3VKD