7LC4

Crystal structure of Pseudomonas aeruginosa PBP3 in complex with gamma-lactam YU253911

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	67.765, 82.661, 88.799
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.910 - 2.000
R-factor	0.1778
Rwork	0.175
R-free	0.22660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pbo
RMSD bond length	0.010
RMSD bond angle	1.656
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.158	0.067	1.159
Rmeas	0.165	0.070	1.207
Rpim	0.046	0.020	0.334
Total number of observations	427156
Number of reflections	34157	1862	1673
<I/σ(I)>	6.4
Completeness [%]	99.8	99.1	99.8
Redundancy	12.5	11.3	12.6
CC(1/2)		0.998	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	30% PEG 4000, 0.2 M MGCL2, 0.1 M TRIS pH 8.5