Table 1.

Data collection and structure determination

Data set	APSR-red	APSR-sulfite	APSR-phas*	Thim1†	Thim2†	Thim3†	Thim4†
Wavelength	1.06	1.06	1.07	1.005	1.009	1.733	1.740
Resolution, Å	1.6	2.5	2.5	2.6	2.5	2.7	2.6
Completeness, %	92.6	79.2	96.5	91.1	90.7	95.3	88.9
Multiplicity	3.3	2.6	3.1	5.9	6.1	6.2	6.0
Rsym, %‡	6.3	8.0	3.2	4.6	4.8	6.2	5.2
Phasing power§				−/−	0.3/0.3	2.1/3.2	1.5/2.4
(centrics/acentrics) [ano]				−/2.2	−/2.2	−/2.7	−/2.4
Rcullis, %¶				−/−	0.6/0.6	0.4/0.3	0.5/0.4
(centrics/acentrics) [ano]				−/0.7	−/0.7	−/0.6	−/0.7
Rcryst, %‖	17.6	16.0
Rfree, %**	19.8	19.9
rms deviation bond length, Å	0.010	0.008
rms deviation bond angles, Å	1.4	1.5

^*APSR-phas, native data set used for phase determination. 

^† Thim, thimerosal, 0.5 mM, 24 h. The cryobuffer was used for heavy-atom soaking experiments. 

^‡ R_sym = ∑_hkl∑_i|I_i − 〈I〉|/∑〈I〉. I_i, intensity of the ith measurement per reflection hkl; 〈I〉, average intensity for a reflection. 

^§ Phasing power = rms. F(H)/E, F(H) is the heavy-atom structure factor amplitudes, and E is the lack of closure error. 

^¶ R_cullis = ∑_hkl(|F_PH(obs)| − |F_PH(calc)|)/∑_hkl(|F_PH(obs)| − |F_P(obs)|). 

^‖ R_cryst = ∑_hkl(|F(obs)| − |F(calc)|)/∑_hkl|F(obs)|. 

^**R_free = ∑_hkl(|F(obs)| − |F(calc)|)/∑_hkl|F(obs)|, where 5% of the observed structure factor amplitudes are not used for refinement.