8PCI

Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 5000 ms

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]	295
Detector technology	PIXEL
Collection date	2021-11-30
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.033
Spacegroup name	P 32 2 1
Unit cell lengths	41.840, 41.840, 233.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.880 - 1.500
R-factor	0.1446
Rwork	0.143
R-free	0.16510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.409
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.880	1.500
High resolution limit [Å]	1.480	1.480
Number of reflections	40899	2400
<I/σ(I)>	23.33
Completeness [%]	99.4
Redundancy	5842
CC(1/2)	0.999	0.155

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		293	50% CTX-M-14 solution (22 mg/ml) was mixed with 45% precipitant solution (40% PEG8000, 200mM lithium sulfate, 100mM sodium acetate, pH 4.5) and with 5% undiluted seed stock in batch crystallization setups