Table 3. Crystal-packing information for psCA3 in the orthorhombic space groups I222 and P2₁2₁2.

Space group	I222	P21212
Resolution (Å)	1.9	2.6
Unit-cell parameters (Å)	a = 71.2, b = 77.9, c = 87.7	a = 88.4, b = 69.4, c = 77.7
V M (Å3 Da−1)	2.51	2.49
No. of molecules in asymmetric unit	1	2
No. of molecules in unit cell	8	8
Symmetry operators (A and B are chain identifiers)	(1) x, y, z	(1A,B) x, y, z
	(2) x, −y, −z	(2A,B) 1/2 + x, 1/2 − y, −z
	(3) −x, y, −z	(3A,B) 1/2 − x, 1/2 + y, −z
	(4) −x, −y, z	(4A,B) −x, −y, z
	(5) 1/2 + x, 1/2 + y, 1/2 + z
	(6) 1/2 + x, 1/2 − y, 1/2 − z
	(7) 1/2 − x, 1/2 + y, 1/2 − z
	(8) 1/2 − x, 1/2 − y, 1/2 + z
Unit-cell volume (Å3)	486000	477000