6BU3

CTX-M-27 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	2014-06-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	44.960, 107.240, 47.790
Unit cell angles	90.00, 101.86, 90.00

Refinement procedure

Resolution	35.946 - 1.150
R-factor	0.1424
Rwork	0.141
R-free	0.16600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ylp
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.13rc2_2975)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.950	35.950	1.210
High resolution limit [Å]	1.150	3.640	1.150
Rmerge	0.104	0.044	0.604
Rmeas	0.122	0.057	0.052
Rpim	0.063	0.029	0.027
Total number of observations	567404	18155	80031
Number of reflections	156537	5038	22838
<I/σ(I)>	7.5	20.8	2.2
Completeness [%]	100.0	99.7	100
Redundancy	3.6	3.6	3.5
CC(1/2)	0.995	0.996	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1 M Sodium acetate pH 4.5, 1.6 M Ammonium sulfate