6OOK

CTX-M-14 Beta Lactamase 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	2018-08-14
Detector	ADSC QUANTUM 210r
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	45.003, 106.725, 47.736
Unit cell angles	90.00, 101.73, 90.00

Refinement procedure

Resolution	25.274 - 1.400
R-factor	0.1223
Rwork	0.121
R-free	0.15400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ua6
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

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	0.027	0.020	0.129
Rmeas	0.031	0.024	0.158
Rpim	0.016	0.012	0.089
Total number of observations	294238
Number of reflections	82095	4293	3765
<I/σ(I)>	17.1
Completeness [%]	94.8	97.3	88.2
Redundancy	3.6	3.7	2.9
CC(1/2)		0.999	0.972

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	293.15	1.0 M potassium phosphate, pH 7.9