Table 1.

Data collection and structural refinement statistics of the CusBA-Cu(I) complexes.

	Form 1 “Pre-extrusions 1 and 2 mixed states”	Form 2 “Pre-extrusion 2 state”	Form 3 “Extrusion state”	CusB-D405A- Cu(I)	CusB-R669A- Cu(I)
Data Collection
Space group	R32	R32	R32	R32	R32
Cell dimensions
a, b, c (Å)	160.34, 160.34, 685.07	159.64, 159.64, 679.83	159.79, 139.79, 683.09	159.64, 159.64, 681.10	159.79, 159.79, 683.09
α, β, γ (°)	90, 90, 120	90, 90, 120	90, 90, 120	90, 90, 120	90, 90, 120
Wavelength (Å)	1.37	0.979	0.979	0.979	0.979
Resolution (Å)	50-3.42 (3.51-3.45)	50-3.90 (4.00-3.90)	50-3.30 (3.39-3.30)	50-3.10 (3.18-3.10)	50-4.20 (4.31-4.20)
Rpim (%)a	8.8 (45.6)	10.2 (46.7)	6.4 (47.2)	6.6 (41.0)	12.6 (31.9)
Average I/σI	8.9 (2.0)	6.8 (2.0)	11.0 (1.9)	10.3 (2.5)	6.4 (2.8)
Completeness (%)	99.9 (100)	93.8 (95.1)	100 (100)	100 (100)	99.9 (100)
Redundancy	5.3 (5.4)	5.7 (5.8)	12.4 (12.4)	5.3 (5.4)	5.2 (5.4)
Total reflections	239,469	164,514	638,674	326,934	131,349
Unique reflections	45,301	28,809	51,324	61,292	25,268
Refinement
PDB code	3T56	3T51	3T53	4DNT	4DOP
Resolution (Å)	50-3.45	50-3.90	50-3.30	50-3.10	50-4.20
No. reflections	41,030	26,937	42,148	59,909	23,337
Rwork/Rfree	25.9/29.4	25.8/32.4	24.7/28.5	21.9/24.4	22.1/26.8
R.m.s deviations
Bond lengths (Å)	0.003	0.004	0.003	0.003	0.003
Bond angles (°)	0.747	0.724	0.619	0.675	0.617
Ramachandran
most favored	84.4	78.5	86.1	87.9	85.8
additional allowed	14.7	20.5	13.6	11.8	13.7
generously allowed	0.9	0.9	0.3	0.3	0.4
disallowed	0.1	0.1	0	0	0.1

^aBecause of the high multiplicity, R_pim (precision indicating merging R-factor)²² was used to obtain the high-resolution cut-off.