6UN1

Crystal structure of Pseudomonas aeruginosa PBP3 in complex with temocillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	80
Detector technology	CCD
Collection date	2018-06-23
Detector	ADSC QUANTUM 210r
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	67.126, 81.712, 88.082
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.590 - 2.260
R-factor	0.1731
Rwork	0.170
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3oc2
RMSD bond length	0.008
RMSD bond angle	1.583
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.250	6.100	2.250
Rmerge	0.093	0.036	0.692
Rmeas	0.107	0.042	0.802
Rpim	0.052	0.021	0.397
Total number of observations	89234
Number of reflections	22516	1246	1088
<I/σ(I)>	6.8
Completeness [%]	97.2	96.7	96.3
Redundancy	4	3.7	3.8
CC(1/2)		0.996	0.652

Crystallization Conditions

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