9FZ8

Pseudomonas aeruginosa penicillin binding protein 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97628
Spacegroup name	P 21 21 21
Unit cell lengths	67.920, 84.005, 89.542
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.490 - 2.110
R-factor	0.2256
Rwork	0.224
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.485
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.140	2.170
High resolution limit [Å]	2.110	2.110
Rmerge	0.146	1.331
Rpim	0.046	0.416
Number of reflections	30196	2387
<I/σ(I)>	6.9	1.8
Completeness [%]	99.8	98.1
Redundancy	10.8
CC(1/2)	0.998	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	0.1 M Sodium citrate pH 5.5, 20 % w/v PEG 3000