7ONK

Crystal structure of PBP3 from P. aeruginosa in complex with AIC499

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	2019-06-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	81.039, 91.139, 148.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.920 - 1.730
R-factor	0.1755
Rwork	0.173
R-free	0.21520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oc2
RMSD bond length	0.007
RMSD bond angle	1.038
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.920	1.901
High resolution limit [Å]	1.730	1.731
Rmeas	0.094	0.925
Number of reflections	85337	4267
<I/σ(I)>	10.9	1.6
Completeness [%]	95.9	64.8
Redundancy	6.4	3.7
CC(1/2)	0.999	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	14 mg/ml PBP3, 20% (v/v) Jeffamine M-2070, 20% (v/v) DMSO, 0.5 mM AIC499