6OOH

CTX-M-27 Beta Lactamase with Compound 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-13
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	45.129, 107.157, 47.920
Unit cell angles	90.00, 101.91, 90.00

Refinement procedure

Resolution	34.076 - 1.499
R-factor	0.1446
Rwork	0.144
R-free	0.17130
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	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.066	0.030	0.352
Rmeas	0.079	0.035	0.433
Rpim	0.042	0.019	0.247
Total number of observations	223561
Number of reflections	70775	3445	3505
<I/σ(I)>	8
Completeness [%]	99.4	94.7	99.8
Redundancy	3.2	3.4	2.8
CC(1/2)		0.998	0.825

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