8R7M

CTX-M14 in complex with boric acid and 1,2-diol boric ester

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8856
Spacegroup name	P 21 21 21
Unit cell lengths	41.775, 62.104, 86.508
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.620 - 1.000
R-factor	0.1293
Rwork	0.129
R-free	0.13790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.620	1.060
High resolution limit [Å]	1.000	1.000
Rmeas	0.058	0.380
Number of reflections	120207	19343
<I/σ(I)>	29.65	4.87
Completeness [%]	98.3
Redundancy	17.2
CC(1/2)	0.990	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	30 % PEG8000, 0.2 M lithium sulfate, 0.1 M sodium acetate