6MIA

Crystal structure of CTX-M-14 with compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	45.340, 107.185, 47.881
Unit cell angles	90.00, 101.33, 90.00

Refinement procedure

Resolution	22.754 - 1.399
R-factor	0.1258
Rwork	0.125
R-free	0.16330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ylt
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.14_3228)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.025	0.027	0.047
Rmeas	0.029	0.033	0.058
Rpim	0.015	0.019	0.033
Total number of observations	315169
Number of reflections	86997	3725	4374
<I/σ(I)>	37.1
Completeness [%]	98.8	83.2	99.8
Redundancy	3.6	3.2	2.9
CC(1/2)		0.996	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	293	1.0 M potassium phosphate