6UN3

Crystal structure of Pseudomonas aeruginosa PBP3 in complex with ticarcillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	68.790, 83.260, 89.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.630 - 1.900
R-factor	0.2039
Rwork	0.201
R-free	0.26680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oc2
RMSD bond length	0.009
RMSD bond angle	1.705
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.872	45.586	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.044	0.643
Rmeas	0.143	0.049	0.715
Rpim	0.057	0.020	0.295
Total number of observations	187384	5999	27118
Number of reflections	35128	1107	5253
<I/σ(I)>	6.5	15.1	2
Completeness [%]	86.5	80	89.4
Redundancy	5.3	5.4	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20 % PEG 3350 0.2M CaOAc