8Z5E

Crystal structure of beta-ketoacyl-ACP synthase FabF K336A in complex with octanoyl-ACP from Helicobacter pylori

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9875
Spacegroup name	P 1 21 1
Unit cell lengths	58.857, 115.691, 127.933
Unit cell angles	90.00, 89.94, 90.00

Refinement procedure

Resolution	34.520 - 2.200
R-factor	0.1667
Rwork	0.164
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.979
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.101	0.084	0.402
Rmeas	0.110	0.091	0.441
Rpim	0.042	0.034	0.179
Total number of observations	588547
Number of reflections	86343	8778	8580
<I/σ(I)>	7.7
Completeness [%]	100.0	99.8	99.9
Redundancy	6.8	6.9	5.9
CC(1/2)	0.990	0.986	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M imidazole, pH6.5, and 25% w/v PEG 20000