. 2016 Apr 20;113(18):E2480–E2488. doi: 10.1073/pnas.1602618113

Table S1.

Data collection and refinement statistics

	Rep–Ant complex		Rep_92–198 (native)
	SeMet derivative	Native	Rep_92–198 (native)
Crystal parameters
X-ray source	BL26B1	PAL-7A	PAL-7A
X-ray wavelength, Å	0.97707	1.00001	0.97935
Space group	P3₂	P3₂	P1
Unit cell parameters
a, b, c, Å	87.6, 87.6, 331.9	86.6, 86.6, 337.0	61.6, 62.5, 267.9
γ, degrees	120.00	120.00	72.7
Absorption (Se)	Peak
Resolution range, Å	50–2.80	50–2.50	50–3.0
Total/unique reflections	749,684/139,420	362,760/96,551	246,012/ 150,114
Completeness, %	99.9 (99.7)^*	99.3 (99.9)^†	98.5 (98.6)^‡
Average I/σ, I	47.2 (4.0)^*	27.4 (2.9)^†	22.8 (4.9)^‡
R_merge^§, %	13.3 (83.9)^*	8.8 (64.6)^†	7.2 (33.2)^‡^‡
Model refinement statistics
Resolution range, Å		36.6–2.5	49.1–3.0
R_work/R_free^¶, %		20.1/21.0	21.6/27.3
Number/average B-factor, Å²
Protein nonhydrogen atoms		13,264/64.4	25,435/78.5
Water oxygen atoms		64/66.2	527/41.4
Rmsd
Bond lengths, Å		0.006	0.007
Bond angles, degrees		0. 980	1.254
Protein-geometry analysis
Ramachandran favored, %		94.15	90.95
Ramachandran allowed, %		5.73	6.40
Ramachandran outliers, %		0.12	2.65

Values in parentheses refer to the highest-resolution shell (2.85–2.80 Å).

^{^†}

Values in parentheses refer to the highest-resolution shell (2.54–2.50 Å).

^{^‡}

Values in parentheses refer to the highest-resolution shell (3.05–3.00 Å).

^{^§}

R_merge = Σ_hklΣ_i | I_i(hkl) – <I(hkl)> |/Σ_hklΣ_i I_i(hkl)_i, where I(hkl) is the intensity of reflection hkl, Σ_hkl is the sum over all reflections, and Σ_i is the sum over i measurements of reflection hkl.

^{^¶}