Table 4.

Comparison of deposited and 3D-RISM-refined structures. Outliers are in percent; RMS vs deposited is in Å, averaged over all non-heavy atoms.

Resolution, Å	2oiu 2.6	RISM	3r4f 3.5	RISM	3e5e 2.9	RISM	3f2q 2.95	RISM	3iwn 3.2	RISM	3bo3 3.4	RISM
molprobity score	2.59	1.73	3.21	1.65	2.22	2.07	2.50	1.84	3.63	1.59	2.33	1.59
clashscore	8.0	0.2	37.8	0.0	2.8	1.7	6.4	0.6	42.6	0.5	6.1	2.0
pucker outliers	4.2	3.5	7.6	7.6	3.8	5.8	2.8	0.9	12.4	9.7	6.6	9.1
suite outliers	20.4	11.3	24.2	16.7	13.5	9.6	19.4	8.3	28.5	22.0	37.2	28.6
average suiteness	0.447	0.621	0.449	0.534	0.537	0.534	0.456	0.507	0.480	0.513	0.370	0.433
R-work	0.203	0.208	0.239	0.232	0.222	0.190	0.200	0.218	0.222	0.209	0.282	0.245
R-free	0.238	0.244	0.271	0.245	0.259	0.225	0.243	0.247	0.292	0.253	0.325	0.275
RMS vs deposited		0.24		0.42		0.52		0.36		0.46		0.43