6MD8

Crystal structure of CTX-M-14 with compound 3

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)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	45.202, 106.878, 47.781
Unit cell angles	90.00, 101.89, 90.00

Refinement procedure

Resolution	23.378 - 1.400
R-factor	0.1486
Rwork	0.148
R-free	0.16940
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	0.030	0.027	0.060
Rmeas	0.036	0.033	0.074
Rpim	0.019	0.019	0.043
Total number of observations	308974
Number of reflections	86617	3958	4279
<I/σ(I)>	34.7
Completeness [%]	99.1	88.8	98.8
Redundancy	3.6	3.3	2.9
CC(1/2)		0.997	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	293	1 M Potassium Phosphate