8R1V

Pseudomonas aeruginosa FabF C164A in complex with N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-15
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	C 2 2 21
Unit cell lengths	100.947, 104.339, 144.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.655 - 2.087
Rwork	0.189
R-free	0.25420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.108
Data reduction software	XDS (Sep 15, 2023)
Data scaling software	Aimless (0.7.7 :23/04/21)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.655	2.140
High resolution limit [Å]	2.087	2.090
Number of reflections	45462	3420
<I/σ(I)>	6.2
Completeness [%]	99.8	97.7
Redundancy	6.7	6.6
CC(1/2)	0.993	0.436

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.24M ammonium formate and 35% PEG3350