7OC0

Structure of Pseudomonas aeruginosa FabF mutant C164Q in complex with a ligand (2S,4R)-2-(thiophen-2-yl)thiazolidine-4-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.91840
Spacegroup name	P 21 21 21
Unit cell lengths	65.709, 84.054, 137.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.500 - 1.780
R-factor	0.15601
Rwork	0.154
R-free	0.18767
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jb6
RMSD bond length	0.006
RMSD bond angle	1.203
Data reduction software	xia2
Data scaling software	SCALA
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.500	1.840
High resolution limit [Å]	1.780	1.780
Rmerge	0.050	0.360
Number of reflections	63035	2473
<I/σ(I)>	18.8
Completeness [%]	85.6
Redundancy	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	G3XDA2