Table 1.

Data collection and phasing statistics

Parameter	Native	HGI (HGIano)*	HGII (HGIIano)*	K2OsCl6 [K2OsCl6(ano)]*
Diffraction data
Resolution, Å	2.1	3.0	3.0	3.0
Rmerge,† %	6.40	5.50	8.90	4.90
Total observations	118,435	36,438	18,252	43,114
Unique reflections	32,383	11,199	6,581	17,078
Completeness, %	95.6	96.4	88.7	94.7
MIRAS phasing
Riso‡(F)		9.0	12.2	7.6
(Fano)§		2.8	5.3	3.3
Figure of merit¶		0.413 (0.253)	0.335 (0.128)	0.270 (0.148)
Phasing power‖		2.09 (1.02)	1.82 (0.54)	1.25 (0.53)
Rcullis**		0.596	0.543	0.679
(Rkraut)‡‡		(0.117)	(0.175)	(0.127)
Concentration, mM		1	5	2
Soaking time, hr		1	4	8
Number of sites		1	5	1
Final model statistics
Final R factor	17.1%	Rfree		22.1%
rmsd bond lengths	0.006 Å	rmsd bond angles		1.4°
No. water molecules	300

HGI, thimerosal treated data set 1; HGII, thimerosal treated data set 2; rmsd, root-mean-square deviation; MIRAS, multiple isomorphous replacement anomalous scattering. 

^*Statistics for anomalous data sets are shown in parentheses. 

^†R_merge = Σ_h Σ_i |I_hi − 〈I_h〉|/Σ_h Σ_i |I_hi|, where h are unique reflection indices and i indicates symmetry equivalent indices. 

^‡R_iso = Σ ||F_ph| − |F_p||/Σ |F_p| for isomorphous replacement (iso) data. 

^§F_ano = Σ ||F⁺| − |F⁻||/Σ |F⁺| for acentric anomalous scattering (ano) data. 

^¶The overall figure of merit was 0.57. 

^**R_cullis = Σ_h(|F_PH − F_P| − |f_H|)/Σ_H |F_PH − F_P| for all centric data. 

^‡‡R_kraut = Σ (|| F_PH⁺| − |F_phc⁺|| + ||F_PH⁻| − |F_phc⁻||)/Σ(|F_PH⁺| + |F_PH⁻|). 

^‖Phasing power = f_rms/E_rms, where f_rms = [(Σ f_H²)/n]^1/2 and E_rms = |Σ (F_PH − |F_P + f_H|)²/n]^1/2.