6VHS

Crystal structure of CTX-M-14 in complex with beta-lactamase inhibitor ETX1317

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	PIXEL
Collection date	2019-12-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	45.250, 106.920, 47.870
Unit cell angles	90.00, 101.81, 90.00

Refinement procedure

Resolution	53.520 - 1.280
R-factor	0.1295
Rwork	0.129
R-free	0.14850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mz1
RMSD bond length	0.017
RMSD bond angle	2.051
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	106.920	53.460	1.340
High resolution limit [Å]	1.275	4.030	1.280
Rmerge		0.046	0.097
Rmeas	0.069	0.054	0.114
Rpim	0.036	0.028	0.058
Total number of observations	402946	12850	60425
Number of reflections	111890	3496	16370
<I/σ(I)>	13.5	20	9.1
Completeness [%]	96.9	94.1	97.3
Redundancy	3.6	3.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	293	1.2 M potassium phosphate pH 7.9