6MZ2

CTX-M-14 Class A Beta-Lactamase in Complex with Avibactam at pH 7.9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-13
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.7
Spacegroup name	P 1 21 1
Unit cell lengths	45.161, 106.842, 47.913
Unit cell angles	90.00, 101.82, 90.00

Refinement procedure

Resolution	34.171 - 0.830
R-factor	0.1166
Rwork	0.116
R-free	0.12650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ua6
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	0.840
High resolution limit [Å]	0.830	2.250	0.830
Rmerge	0.077	0.050	0.624
Rmeas	0.084	0.054	0.756
Rpim	0.032	0.021	0.417
Total number of observations	2512561
Number of reflections	413177	21087	17692
<I/σ(I)>	5.4
Completeness [%]	99.0	100	85
Redundancy	6.1	6.8	2.5
CC(1/2)		0.997	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	1.0 M Potassium Phosphate