Table 1.

Phasing Statistics

Data set	Thimerosal (Hg)	PIP (Pt)	Figure of merit, <m>a
Resolution (Å)	50.0 - 2.3	50.0 - 2.2
Reflections measured/unique	55206/29611	74021/39448
Completeness (%) overall/outer shell	100/100	100/100
Rmergeb overall/outer shell	0.125/0.507	0.127/0.528
Number of sites	1	1
Metal site occupancy	1.0	0.5
SOLVEc			0.490
RESOLVEd			0.770

^a$\mathrm{m}={\int }_{\alpha }\left\{P_{hkl}\left(\alpha \right)\exp \left[\mathrm{i}\alpha \right]\right\}d\alpha ∕{\int }_{\alpha }{P}_{hkl}\left(\alpha \right)d\alpha ;0\le \mid m\mid \le 1$P_hkl(α) is the total probability of the phase angle (α).⁴⁷ The figure of merit <m> represents the magnitude of the integral of a two-dimensional vector of unit length, integrated over all phase angles and weighted by the phase probabilities.

^b${\mathrm{R}}_{\text{merge}}=\sum \mid {\mathrm{I}}_i-<{\mathrm{I}}_i>\mid ∕\sum \mid <{\mathrm{I}}_i>\mid$, where I_i is the intensity measurement for reflection i, and <I_i> is the mean intensity calculated for reflection i from replicate data.

^cCalculated with 3.0 Å resolution data.

^dCalculated with 2.2 Å resolution data.