8PC9

Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid, 0 ms - native.

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	2018-12-11
Detector	DECTRIS PILATUS 6M
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	17.640 - 1.400
R-factor	0.1461
Rwork	0.145
R-free	0.17020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.972
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]	17.770	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	48378	3119
<I/σ(I)>	9.09
Completeness [%]	100.0
Redundancy	2214
CC(1/2)	0.991	0.273

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4.5	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