TABLE 1.

X-ray structure data collection and refinement statistics

Statistics for the highest resolution shell are shown in parentheses r.m.s. means root mean square deviation.

	PDE12 with compound 3	PDE12 apo
Wavelength	1.54178	0.97872
Resolution range	26.03–1.8 (1.864–1.8)	25.73–1.78 (1.844–1.78)
Space group	P 21 21 21	P 1 21 1
Unit cell	56.309 66.532 124.88 90 90 90	56.688 62.554 65.393 90 110.398 90
Total reflections	191,057	155,459
Unique reflections	39,837 (2513)	41,197 (4117)
Multiplicity	4.8 (2.1)	3.8 (3.8)
Completeness (%)	0.92 (66.1)	1.00 (1.00)
Mean I/σ(I)	24.45 (2.84)	16.69 (3.61)
Wilson B-factor	18.04	16.21
R-merge	0.054 (0.266)	0.073 (0.402)
R-meas	0.060 (0.332)	0.085 (0.242)
CC1/2	(0.904)	(0.863)
Reflections used in refinement	39,836 (2513)	41,193 (4117)
Reflections used for R-free	1254 (67)	1291 (131)
R-work	0.1743 (0.2218)	0.1624 (0.2113)
R-free	0.2114 (0.2410)	0.1975 (0.2428)
No. of non-hydrogen atoms	4113	3851
Macromolecules	3580	3454
Ligands	69	37
Protein residues	449	434
r.m.s. (bonds)	0.014	0.014
r.m.s. (angles)	1.63	1.62
Ramachandran favored (%)	97	98
Ramachandran allowed (%)	2.6	1.8
Ramachandran outliers (%)	0.22	0.23
Rotamer outliers (%)	0.75	1.1
Clash score	1.82	0.87
Average B-factor	21.83	21.15
Macromolecules	20.78	19.93
Ligands	17.57	41.59
Solvent	30.55	30.76