. 2019 May 30;2:100008. doi: 10.1016/j.yjsbx.2019.100008

Table 2.

Crystallographic data collection and refinement statistics for Scn mutants and candidate ligands.

Protein	human Scn	human Scn	human Scn	human Scn	human Scn	human Scn	human Scn
Mutations	C87S/W79A/R81A/Y106F	C87S/K125A	C87S/K134A	C87S/K125A/K134A	C87S	C87S	C87S
Ligand	Fe-ENT	Fe-ENT	Fe-ENT	Fe-ENT	(Fe-PCH)	(Fe-NE)	Fe-(NE) + DHBA
Accession Code	3T1D	3CMP	3I0A	3HWD	6O5D	–	–
Space group	P4₁2₁2	P4₁2₁2	P4₁2₁2	P4₁2₁2	P4₁2₁2	P4₁2₁2	P4₁2₁2

Cell dimensions
a = b, c (Å)	114.75, 119.07	114.91, 118.83	114.25, 117.95	115.83, 119.32	114.8, 119.24	115.29, 118.31	114.97, 118.63
α = β = γ (°)	90	90	90	90	90	90	90
Resolution (Å)	50.0–2.30 (2.36–2.30)	50.0–2.80 (2.87–2.80)	50.0–2.60 (2.70–2.60)	50.0–2.95 (3.10–2.95)	50.0–2.40* (2.46–2.40)	50.0–2.40 (2.44–2.40)	50.0–2.25 (2.29–2.25)
R_merge	0.072 (0.52)	0.077 (0.41)	0.123 (0.39)	0.084 (0.36)	NR (NR)*	0.077 (0.47)	0.074 (0.55)
I/σ(I)	10.5 (8.5)	26.0 (5.9)	12.4 (4.9)	25.3 (5.8)	5.78 (NR)*	49.5 (7.4)	56.3 (7.2)
Completeness (%)	96.9 (99.1)	99.0 (99.5)	99.9 (99.7)	91.0 (93.7)	95.7 (97.4)*	99.3 (100.0)	100 (100)
Redundancy	5.7 (4.8)	9.8 (9.9)	8.7 (8.6)	25.9 (6.2)	NR (8.4)*	8.0 (8.8)	14.1 (14.7)
Fe peak heights (A, B, C; σ)	None observed	11, 5, 13	16, 8, 16	None observed	None observed	None observed	10, 3, 10
R_work/R_free	0.189/0.228	0.248/0.304	0.255/0.300	0.257/0.303	0.235/0.253	–	–

No. atoms
Protein	4130	3911	3902	3865	4026	–	–
Heterogen	114	161	145	7	37	–	–
Waters	259	93	100	51	73	–	–
Wilson B (Å²)	32.3	44.0	52.3	51.6	35.8	–	–
Average B (Å²)	32.0	39.0	46.0	43.0	27.6	–	–

R.m.s. deviations
Bond lengths (Å)	0.018	0.005	0.006	0.005	0.010	–	–
Bond angles (°)	1.97	0.941	0.924	0.792	1.390	–	–

Values in parentheses are for the highest-resolution shell. *: From PDB entry 3U03. NR: Not reported.