Table 1. Crystallographic data-collection and refinement statistics for psCA3 in space groups P2₁2₁2 and I222.

Values in parentheses are for the highest resolution bin.

PDB code	5jj8	4rxy †
Space group	P21212	I222
Crystal-to-detector distance (mm)	150	150
Wavelength (Å)	0.917	0.917
Temperature (K)	100	100
Unit-cell parameters (Å)	a = 88.4, b = 69.4, c = 77.7	a = 71.2, b = 77.9, c = 87.7
Resolution (Å)	2.60 (2.64–2.60)	1.90 (1.97–1.90)
Total No. of reflections	44987	49728
No. of individual reflections	14242	16312
Multiplicity	3.2 (2.5)	4.3
Completeness (%)	92.2 (80.0)	98.2 (99.8)
〈I/σ(I)〉	17.3 (4.5)	14.3 (2.94)
R merge ‡ (%)	15.3 (38.1)	8.0 (52.6)
R cryst §/R free ¶	0.212/0.275	0.167/0.199
R.m.s.d., bond lengths (Å)	0.009	0.008
R.m.s.d., bond angles (°)	1.240	1.040
Average B factors (Å2)
Main chain	50.4	30.9
Side chain	53.2	36.3
No. of protein atoms	3392	1696
No. of water molecules	22	72
Ramachandran statistics (%)
Favored	93.5	98.1
Allowed	6.5	1.9

^†Statistics for PDB entry 4rxy are shown as originally published in Pinard et al. (2015 ▸).

^‡ R _merge = .

^§ R _cryst = .

^¶ R _free = for the 5% of collected reflection data that was omitted during refinement.