. Author manuscript; available in PMC: 2020 Nov 21.

Published in final edited form as: Cell Chem Biol. 2019 Oct 4;26(11):1515–1525.e4. doi: 10.1016/j.chembiol.2019.09.010

Table 1.

Crystallographic Data collection and refinement statistics

	SeMet-apo-SQR	SQR	SQR-CoQ₁	SQR-CoQ₁ + sulfite	SQR-CoQ₁ + sulfide
Space group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
Unit cell parameters (Å)	a=77.58	a=76.729	a=78.516	a=76.11	a=76.295
	b=111.42	b=110.424	b= 111.512	b=108.75	b=111.768
	c=133.92	c=132.124	c=133.648	c=131.06	c=137.032
	α=β=γ=90°	α=β=γ=90°	α=β=γ=90°	α=β=γ=90°	α=β=γ=90°
Wavelength (Å)	0.9786	1.12713	1.12713	1.12713	1.12713
Data collection statistics
Resolution range (Å)	66.92–3.27 (3.33–3.27)^*	50.00–2.80 (2.85–2.80)	51.46–2.03 (2.08–2.03)	43.69–2.11 (2.16–2.11)	50.00–2.55 (2.60–2.55)
Number of unique reflections	18411 (831)	26934 (1198)	73848 (4449)	61813 (4480)	38478 (1642)
Completeness (%)	99.72 (92.03)	96.5 (89.1)	96.9 (78.9)	98.0 (97.3)	99.2 (85.7)
R_merge	0.508 (0.864)	0.134 (0.747)	0.184 (1.664)	0.140 (1.300)	0.202 (1.139)
R_pim	0.127 (0.306)	0.077 (0.485)	0.079 (0.798)	0.065 (0.588)	0.095 (0.522)
CC_1/2	0.315 (0.537)	1.002 (0.568)	0.875 (0.302)	0.982 (0.637)	0.984 (0.673)
CC_1/2(anom)	0.091 (0.323)
Redundancy	24.31 (9.87)	3.6 (3.1)	6.6 (5.8)	5.6 (5.8)	5.3 (5.4)
Mean I/σ	9.09 (2.24)	11.7 (1.6)	6.0 (1.3)	6.4 (1.1)	4.5 (1.3)
Refinement statistics
Resolution range (Å)		33.18–2.81	41.38–2.03	41.92–2.21	50.93–2.56
R_work^/R_free (%)		21.74/27.32	22.01/25.53	19.02/22.60	22.41/27.19
RMSD bonds (Å)		0.005	0.007	0.012	0.005
RMSD angles (deg)		0.882	0.951	1.243	0.825
Average B factor (Å²)		48.8	24.8	30.6	34.1
Number of water molecules		30	191	101	41
Ramachandran		95	94	97	97
favored (%)
allowed (%)		5	6	3	3
not allowed (%)		0	0	0	0
PDB ID		6O15	6O1B	6O1C	6O16

Values in parentheses are for highest-resolution shell