Table 1. X-ray crystallographic metadata for Asp f3.

	WT (5J9B)	C31S/C61S (5J9C)
Data collection
Space group	P 212121	P 212121
Cell dimensions
a, b, c (Å)	52.98, 68.49, 89.45	51.86, 68.10, 90.96
α, β, γ (°)	90.0, 90.0, 90.0	90.0, 90.0, 90.0
Resolution (Å)	31.98-2.10 (2.15-2.10)	30.56-1.96 (2.01-1.96)
Wilson B-factor	27.2	20.8
Rmeasured	0.19 (0.95)	0.066 (0.31)
CC1/2	0.991 (0.631)	0.999 (0.992)
I / σI	9.1 (2.0)	21.7 (4.4)
Completeness (%)	99.8 (100.0)	99.2 (90.8)
Redundancy	4.6 (4.5)	4.2 (2.9)
Refinement
Resolution (Å)	2.10	1.96
No. reflections	19,598	23,739
Rwork / Rfree	18.3/24.7	15.3/19.0
No. atoms
Protein	2561	2662
Water	264	358
Metal ions	‒	1
B-factors
Protein	23.4	18.6
Water	28.9	30.7
Metal ions	‒	42.5
R.m.s. deviations
Bond lengths (Å)	0.007	0.008
Bond angles (°)	1.081	1.082
Ramachandran
favored/allowed/disallowed	96.6/2.8/0.6	97.4/2.6/0.0