6OOJ

CTX-M-14 Beta Lactamase with Compound 14

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	45.096, 106.929, 47.830
Unit cell angles	90.00, 101.61, 90.00

Refinement procedure

Resolution	25.714 - 1.400
R-factor	0.1395
Rwork	0.139
R-free	0.16490
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	0.050	0.021	0.319
Rmeas	0.059	0.024	0.386
Rpim	0.030	0.013	0.214
Total number of observations	319818
Number of reflections	86936	4409	4270
<I/σ(I)>	11.7
Completeness [%]	99.9	99.5	99.6
Redundancy	3.7	3.7	2.9
CC(1/2)		0.998	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	297	1.0 M potassium phosphate, pH 7.9