Table 2. CaO bond distances and planar deviations for holo s2b and holo s2a.

	Residue	Atom	Distance ()	Planar deviation ()
s2b
Molecule A	HOH	O	2.49	0.09
	Asn774	OD1	2.39	0.20
	Lys775	O	2.41	0.27
	Asp802	OD1	2.42	0.38
	Asp802	OD2	2.44	0.22
	Asp804: axial	OD1	2.34	N/A
	Asp844: axial	OD2	2.42	N/A
Molecule B	HOH	O	2.40	0.14
	Asn774	OD1	2.37	0.24
	Lys775	O	2.38	0.28
	Asp802	OD1	2.46	0.38
	Asp802	OD2	2.49	0.19
	Asp804: axial	OD1	2.34	N/A
	Asp844: axial	OD2	2.39	N/A
s2a
Average of molecules A H	HOH	O	2.53 (5)	0.03 (2)
	Asn685	OD1	2.52 (6)	0.10 (3)
	Ser686	O	2.43 (6)	0.14 (3)
	Asp713	OD1	2.51 (3)	0.15 (3)
	Asp713	OD2	2.50 (6)	0.09 (4)
	Asp715: axial	OD1	2.42 (3)	NA
	Asp754: axial	OD2	2.40 (5)	NA