. Author manuscript; available in PMC: 2015 Aug 1.

Published in final edited form as: J Struct Biol. 2014 Jul 3;187(2):95–102. doi: 10.1016/j.jsb.2014.06.008

Table 2.

Heavy atom refinement analysis.

Ta₆Br₁₂²⁺ cluster sites (fractional coordinates)				Occ.	Anom. Occ.	Temperature factor Å²
Atom	x	y	z	Occ.	Anom. Occ.	Temperature factor Å²
1	0.155	0.148	0.416	0.948	1.377	169
2	0.280	0.320	0.362	0.582	0.145	48
3	0.155	0.142	0.088	0.822	1.706	58
4	0.140	0.151	0.246	0.304	0.359	60

Resol	Nref_a^a	DISO^b_a^a	LOC^c_a^a	PhP^d_a^a	CullR^e_a^a	Nref_c^f	DISO^b_c^f	LOC^c_c^f	PhP ^d_c^f	CullR^e_c^f
36.86	136	966.4	948.8	0.22	0.98	70	1432.5	1379.0	0.18	0.96
22.59	847	903.1	883.2	0.27	0.98	273	1326.3	1213.6	0.24	0.92
16.29	1928	819.6	801.6	0.30	0.98	409	1216.0	1157.5	0.20	0.95
12.73	3457	792.7	777.7	0.30	0.98	513	1046.6	1010.2	0.23	0.97
10.45	5329	827.5	817.5	0.26	0.99	606	1035.8	1016.5	0.19	0.98
8.87	7544	698.8	689.7	0.28	0.99	655	926.2	898.7	0.21	0.97
7.70	9344	524.1	516.6	0.33	0.99	631	708.6	689.8	0.23	0.97
6.80	5295	401.7	396.6	0.38	0.99	229	582.1	559.8	0.28	0.96

total	33880	647.1	637.5	0.30	0.99	3386	978.0	941.4	0.22	0.96

_a: acentric

Isomorphous difference (DISO) = | F_Phi − F_P|

Lack of closure (LOC) = | F_PH| − | F_P+F_H|

Phasing power (PhP) = <F_H/|lack_of_closure|) >

Cullis R factor (CullR) = <lack_of_closure>/<isomorphous difference>

_c: centric