Table 1. Crystallographic data and refinement statistics.

Data collection
Resolution (Å)	67.1–1.80
No. of unique reflections	20,844
Redundancy	5.4 (5.1)*
Completeness (%)	92.5 (75.3)
R merge (%)	5.9
I/s I)	13.7 (2.6)
Space group	P212121
Unit-cell parameter	a = 32.4 Å, b = 54.1 Å, c = 134.1 Å
No. of molecules in AU	3
Solvent content (%)	43.5
Refinement
Resolution (Å)	67.1–1.80
No. of reflections	20,844
No. of protein atoms	1,738
No. of water molecules	156
No. of citrate ion	1
No. of t-butanol	2
R cryst/R free (%)	19.4/24.2
Average B-factor (Å2)	32.2
rms deviations
Bond lengths (Å)	0.011
Bond angles (°)	1.2
B values (Å2)	5.8

*The highest resolution shell (1.86–1.80 Å) is shown in parenthesis.