Table 2. Comparison of U _cryst corresponding to the minima of the functions LS (3), LSL (11) and R factor (46) .

To improve readability, the U _cryst are shown as B values with respect to a Cartesian basis (Grosse-Kunstleve & Adams, 2002 ▶). To reduce the runtimes for the systematic parameter searches (see text), we have selected examples with symmetry constraints leading to all-zero off-diagonal elements.

PDB code	Optimization target	B 11, B 22, B 33	R factor
2fih	R factor	−2.15, −1.85, −1.60	0.1935
	LS	−4.20, −3.90, −3.35	0.2179
		−2.65, −1.95, −1.60	0.1939
2fih (data cut at 2.5 Å)	R factor	−9.30, −10.20, −10.35	0.2417
	LS	−18.35, −19.65, −20.75	0.2599
		−38.25, −42.15, −46.20	0.3769
1ous (data cut at 6.5 Å)	R factor	9.25, −2.20, 4.35	0.2082
	LS	2.90, −2.45, 8.60	0.2086
		19.55, 6.55, 12.85	0.2088