6BT6

CTX-M-14 S237A Beta-Lactamase in Complex with a Non-Covalent Tetrazole Inhibitor

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	2014-06-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	45.190, 107.130, 47.850
Unit cell angles	90.00, 101.52, 90.00

Refinement procedure

Resolution	29.395 - 1.050
R-factor	0.1274
Rwork	0.126
R-free	0.14830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ua6
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX (1.13rc2_2975)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.130	34.130	1.110
High resolution limit [Å]	1.050	3.320	1.050
Rmerge	0.064	0.038	0.240
Rmeas	0.075	0.053	0.046
Rpim	0.040	0.028	0.025
Number of reflections	204404	6067	28335
<I/σ(I)>	11.4
Completeness [%]	98.8	91.3	93.9
Redundancy	3.5	3.2	3
CC(1/2)	0.997	0.996	0.943

Crystallization Conditions

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