Table 2.

Crystallographic statistics. The values in parentheses refer to the high-resolution shell

Enzyme	pET53-His-ASRΔ2-Strep
Ligand	Isomaltose	Isomaltotriose	Panose	Oligoalternan	Isomaltononaose
PDB code	6SZI	6SYQ	6T16	6T18	6T1P
Soaking concentration	100 mm	100 mm	100 mm	100 g/liter	100 mm
Soaking duration	1 min	5 min	5 min	5 min	5 min
Data collection
Wavelength (Å)	0.9734	0.9793	0.9979	0.9793	0.9979
Space group	P212121	P212121	P212121	P212121	P212121
Molecules/asymmetric unit	2	2	2	2	2
Cell constants (Å)
a	100.74	100.72	101.00	100.87	100.57
b	134.69	135.65	134.30	135.65	135.21
c	236.04	238.94	235.37	239.42	237.20
Resolution (Å)	50.00–3.00	50.00–3.00	50.00–3.10	50.00–3.15	50.00–3.50
Measured reflections	440,819	352,514	275,779	255,328	187,213
Unique reflections	65,077	61,391	58,714	57,606	39,240
Data completeness (%)	99.9	92.4	99.7	99.9	94.9
Rmerge	0.11 (0.77)	0.07 (0.77)	0.10 (0.78)	0.09 (0.72)	0.14 (0.76)a
I/σ(I)	6.1 (1.0)	8.5 (1.0)	6.7 (1.0)	7.5 (1.1)	4.9 (1.0)
CC1/2	0.99 (0.85)	0.99 (0.82)	0.99 (0.80)	0.99 (0.71)	0.99 (0.71)
Wilson B-factor (Ų)	74.2	73.7	83.0	78.5	99.4a
Refinement
Rwork/Rfree	0.207/0.237	0.201/0.237	0.223/0.253	0.200/0.226	0.206/0.266a
RMSD
Bonds (Å)	0.010	0.010	0.010	0.008	0.009
Angles (°)	1.332	1.308	1.282	1.222	1.250
Ramachandran statistics (%)
Favored	96	96	96	96	96
Allowed	4	4	4	4	4
Outliers	0	0	0	0	0
Number of atoms
Protein	19,318	19,242	19,251	19,221	19,271
Calcium	2	2	2	2	2
Carbohydrates	69	103	136	146	78
Average B-factor (Ų)	82.0	73.7	105.6	90.0	108.2a
CCall/CCfree	0.94/0.92	0.95/0.93	0.94/0.92	0.94/0.92	0.94/0.89
Clashscore (percentile)	3 (100th)	3 (100th)	4 (100th)	3 (100th)	3 (100th)

^a Soakings, in particular those with longer ligands, affected diffraction quality and refinement statistics.