TABLE 3.

Crystallographic data collection and refinement statistics for uncomplexed CTX-M-15 mutants^a

Parameter	CTX-M-15E166Q	CTX-M-15K73A	CTX-M-15G238C	CTX-M-15G238C/G239_Y240insA
PDB code	6Z7I	7QQC	7R3R	7R3Q
Data collection
Beamline	Soleil PX2A	DLS I04	DLS I03	DLS I03
Space group	P212121	P212121	P212121	P212121
No. of molecules/ASU	1	1	1	1
Cell dimensions
a, b, c (Å)	44.59, 45.69, 117.61	44.90, 45.55, 116.71	44.55, 45.65, 117.90	44.48, 45.58, 117.90
α, β, γ (°)	90.0, 90.0, 90.0	90.0, 90.0, 90.0	90.0, 90.0, 90.0	90.0, 90.0, 90.0
Wavelength (Å)	0.72	0.72	0.73379	0.73379
Resolution (Å)	45.69–0.98 (1.00–0.98)	42.43–0.95 (0.97–0.95)	58.94–1.17 (1.19–1.17)	58.95–1.456 (1.48–1.46)
Rpim	0.051 (0.649)	0.043 (0.794)	0.069 (0.802)	0.097 (1.268)
CC 1/2	0.994 (0.487)	0.999 (0.368)	0.998 (0.338)	0.996 (0.419)
I/σI	7.6 (1.1)	8.2 (0.5)	5.4 (0.5)	6.1 (0.7)
Completeness (%)	100.0 (100.0)	100.0 (99.9)	100.0 (98.6)	100.0 (100.0)
Redundancy	12.9 (12.9)	13.0 (10.7)	13.4 (13.6)	13.0 (13.5)
Refinement
Resolution (Å)	42.59–0.98	35.91–0.95	58.94–1.17	58.95–1.46
No. of reflections	138,170	150,874	81,919	42,833
Rwork/Rfree	12.63/14.43	13.97/15.55	15.37/18.67	15.69/21.19
No. of non-H atoms
Protein	2,064	2,026	2,024	2,038
Solvent	394	380	396	401
Inhibitor
B-factors
Protein	10.19	10.2	14.3	16.9
Solvent	29.4	24.6	29.3	30.0
Inhibitor
RMS. deviations
Bond lengths (Å)	0.006	0.006	0.007	0.009
Bond angles (°)	0.953	1.003	1.014	0.999
Ramachandran (%)
Outliers	0.39	0.39	0.39	0.38
Favored	98.45	98.44	98.07	98.08

^aValues in parentheses are for high-resolution shell.