Table 2.

Crystallographic Data Collection and Refinement Statistics

	Complex
	CAI-BR30	CAII-BR15	CAII-BR17	CAII-BR22	CAII-BR30
Space Group	P212121	P21	P21	P21	P21
Unit Cell constants (Å)	a = 63.219(4) b = 72.608(5) c = 121.949(8)	a = 42.346(8) b = 41.359(9) c = 72.17(2) β = 104.34(2)°	a = 42.444(4) b = 41.640(4) c = 72.278(5) β = 104.240(5)°	a = 42.557(3) b = 41.704(3) c = 72.710(4) β = 104.380(3)°	a = 42.362(5) b = 41.482(5) c = 72.23(1) β = 104.340(6)°
No. measured reflections	406,999	157,092	398,544	464,376	197,281
No. unique reflections	75,235	63,831	99,069	127,404	77,219
Max resolution (Å)	1.55	1.25	1.10	0.99	1.15
Rmerge (outer shell)	0.071 (0.540)	0.086 (0.828)	0.088 (0.413)	0.093 (0.479)	0.062 (0.581)
Completeness of data	98.8% (92.5%)	94.9% (87.9%)	99.3% (99.2%)	93.0% (53.9%)	88.8% (87.1%)
No. reflections used in refinement	73,375	60,541	98,072	126,056	75,642
No. reflections in test set	1860	1320	977	1328	1567
Rwork	0.219	0.1641	0.1272	0.1233	0.1433
Rfree	0.241	0.2120	0.1504	0.1349	0.1879
No. nonhydrogen atoms	4748	2547	2525	2484	2440
No. solvent molecules	574	239	326	287	269
r.m.s.d. from ideality
bond lengths (Å)	0.006	0.013	0.015	0.016	0.012
bond angles (°)	1.3	2.4	2.3	2.2	2.3
Dihedral angles (°)	23.9	26.5	25.9	26.2	26.5
Improper dihedral angles (°)	0.84	1.40	1.65	1.77	1.56
PDB accession codes	2FOY	2FOQ	2FOS	2FOU	2FOV