Table 2.

Details of multiple protocols used for retaining or eliminating crystallographic water

Method number	Method name	Description	Number of crystallographic water molecules kept in CALB		Number of crystallographic water molecules kept in hh-CytC
1	All water	Keeping all crystallographic water molecules	286		124
2	Buried water	Keeping buried crystallographic water molecules	6		2
3	Slow-diffusing water	Keeping crystallographic water molecules, which were found to be slow-diffusing by having diffusion coefficients less than 1/3rd of the average, after 10 ns simulation with all crystal waters	Water solvent	7	Water solvent	43
			n-butanol solvent	105	20% aqueous methanol	30
			tert-butanol solvent	127	40% aqueous methanol	32
			Acetonitrile solvent	71
4	Water within 2.7 Å	Keeping crystallographic water molecules within 2.7 Å from protein	19		N/A
5	No water	Without keeping any crystallographic water	0		0