8PCR

Structure of serine-beta-lactamase CTX-M-14 following the time-resolved active site binding of boric acid and subsequent glycerol-boric acid-ester formation, 750 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	2020-09-24
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	35.810 - 1.700
R-factor	0.1522
Rwork	0.150
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.768
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]	35.810	1.720
High resolution limit [Å]	1.700	1.700
Number of reflections	27494	1819
<I/σ(I)>	10.72
Completeness [%]	100.0
Redundancy	1182
CC(1/2)	0.995	0.161

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