TABLE 1.

Data collection and refinement statistics

	Data set
	Apo orthorhombic	Apo tetragonal	Palmitoylated	Carboxypalmitoylated
Data collection
Beam line	ID14-4	ID14-1	ID14-4	ID14-2
Space group	P21212	P41212	P41212	P41212
Unit cell dimensions a, b, c (Å)	108.66, 119.81, 50.16	106.56, 106.56, 258.61	105.89, 105.89, 259.62	106.33, 106.33, 261.69
Resolution limits (Å)	45.0-2.6 (2.7-2.6)a	41.7-2.3 (2.4-2.3)	52.9-2.2 (2.3-2.2)	49.4-2.5 (2.6-2.5)
No. of measured reflections	79,508	274,785	481,764	191,134
No. of unique reflections	20,741	65,097	69,116	49,363
Completeness (%)	99.6 (99.9)	96.9 (83.4)	91.5 (89.5)	92.8 (91.5)
Rsym	10.6 (36.8)	6.7 (32.9)	7.0 (31.6)	7.2 (47.6)
I/σI	3.9 (1.6)	8.6 (2.3)	7.0 (2.4)	8.5 (1.6)
BWilson (Å2)	43.0	41.5	42.2	63.3
Refinement statistics
Resolution range (Å)	42.6–2.6	41.1–2.3	50.0–2.2	47.0–2.5
No. of reflections work/test	19,692/1,016	61,727/3,291	65,571/3,439	46,742/2,524
No. of molecules/A.U.	1	2	2	2
Rwork	0.187	0.200	0.223	0.228
Rfree	0.264	0.260	0.265	0.278
No. of atoms
Protein atoms	3,466	6,968	6,959	6,888
Peptide atoms	72	161	148	73
Ligand atoms	—b	—	34	47
Water/other solvent heteroatoms	145/50	351/44	234/52	98/60
r.m.s.d.c bond lengths (Å)	0.024	0.019	0.011	0.007
r.m.s.d. bond angles (°)	2.147	2.068	1.475	1.327
Mean temperature factor (Å2)
Protein main chain	26.6	38.7/35.7d	44.8/41.9	44.3/51.6
Protein side chain	27.9	40.4/37.4	46.9/44.2	45.6/52.5
Peptide overall	55.8	88.0/54.4	84.4/56.4	—/72.2
Ligand	—	—	58.6/55.5	40.4/66.2
Water/other solvent entities	26.6/55.7	39.2/67.1	45.7/67.1	43.1/76.8

^a Values in parentheses are for highest resolution shell.

^b —, not applicable.

^c r.m.s.d., root mean square deviation.

^d Mean temperature factor values related to each of the two molecules in the asymmetric unit (A.U.) have been indicated separately.