7ONY

Crystal structure of PBP3 from P. aeruginosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9999
Spacegroup name	C 1 2 1
Unit cell lengths	104.057, 124.995, 74.235
Unit cell angles	90.00, 122.49, 90.00

Refinement procedure

Resolution	39.550 - 1.770
R-factor	0.1815
Rwork	0.180
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oc2
RMSD bond length	0.004
RMSD bond angle	0.666
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]	39.550	1.966
High resolution limit [Å]	1.770	1.773
Rmeas	0.070	1.159
Number of reflections	42918	2146
<I/σ(I)>	13.9	1.8
Completeness [%]	70.4	4.4
Redundancy	7	6.4
CC(1/2)	0.998	0.641

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	9 mg/ml PBP3, 0.1 M MES, 5% (w/v) PEG3000; 30% (v/v) PEG200, 10% DMSO