Table 1.

X-ray data collection, refinement, and model statistics for SpyCas9.

Data set	Native	MnCl2 soak	SeMet	Sodium tungstate	CoCl2 soak	Er(III) acetate soak	Thimerosal soak
X-ray source	SLS PXI	SLS PXIII	ALS 8.2.2	SLS PXI	SLS PXIII	ALS 8.2.2	SLS PXIII
Space group	P21212	P21212	P21212	P21212	P21212	P21212	P21212
Cell dimensions
a, b, c (Å)	159.8, 209.6, 91.3	159.8, 209.3, 91.0	158.9, 201.1, 89.7	160.0, 209.5, 90.5	161.3, 210.9, 91.0	159.5, 209.2, 90.9	159.5, 209.1, 90.5
α, β, γ (°)	90.0, 90.0, 90.0	90.0, 90.0, 90.0	90.0, 90.0, 90.0	90.0, 90.0, 90.0	90.0, 90.0, 90.0	90.0, 90.0, 90.0	90.0, 90.0, 90.0
Wavelength (Å)	1.00000	1.00000	0.979168	1.2149	1.58955	1.475991	1.00392
Resolution (Å)*	127.07–2.62 (2.69–2.62)	47.48–3.10 (3.18–3.10)	87.64–4.20 (4.31–4.20)	49.77–3.90 (4.00–3.90)	47.9–3.60 (3.69–3.60)	87.45–3.30 (3.39–3.30)	47.38–3.59 (3.69–3.59)
Rsym (%)*	4.7 (63.6)	9.6 (94.0)	15.2 (71.4)	12.2 (87.0)	8.6 (76.3)	6.7 (39.7)	19.4 (78.8)
I/σI*	13.02 (1.94)	19.1 (2.3)	9.7 (2.9)	17.3 (4.1)	14.2 (3.0)	10.4 (2.1)	10.4 (2.5)
Completeness (%)*	98.2 (98.5)	100.0 (100.0)	99.9 (99.8)	99.9 (99.9)	100.0 (100.0)	98.4 (99.4)	99.4 (92.8)
Redundancy*	2.3 (2.3)	7.1 (7.3)	6.0 (6.0)	14.0 (14.1)	7.1 (7.0)	2.1 (2.1)	7.0 (5.9)
Refinement
Resolution (Å)	47.52–2.62	47.53–3.09
No. of reflections	92,408	56,200
Rwork/Rfree	0.253/0.286	0.252/0.278
No. of atoms
Protein	18,892	18,862
Ion	26	43
Water	203	0
B-factors
Mean	62.6	62.3
Protein	62.8	62.2
Ion	68.8	79.1
Water	45.8	91.8
Root mean square deviation
Bond lengths (Å)	0.005	0.004
Bond angles (°)	0.95	0.74
Ramachandran plot
% Favored	96.2	97.6
% Allowed	3.8	2.4
% Outliers	0.0	0.0
MolProbity
Clashscore	10.3	8.2

^*Values in parentheses denote highest-resolution shell.