6OOF

CTX-M-14 Beta Lactamase with Compound 20

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	45.161, 107.211, 47.884
Unit cell angles	90.00, 101.66, 90.00

Refinement procedure

Resolution	35.296 - 1.236
R-factor	0.1714
Rwork	0.171
R-free	0.20070
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	1.260
High resolution limit [Å]	1.240	3.370	1.240
Rmerge	0.103	0.058	0.861
Rmeas	0.117	0.064	0.985
Rpim	0.054	0.028	0.465
Total number of observations	467633
Number of reflections	111033	5905	5695
<I/σ(I)>	7.9
Completeness [%]	87.8	91.7	89.4
Redundancy	4.2	5	3.9
CC(1/2)		0.995	0.566

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