8Z5D

Crystal structure of beta-ketoacyl-ACP synthase FabF K336A in complex with hexanoyl-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	57.318, 150.888, 72.269
Unit cell angles	90.00, 113.33, 90.00

Refinement procedure

Resolution	37.720 - 2.500
R-factor	0.2315
Rwork	0.225
R-free	0.25490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.246
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	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.118	0.074	0.461
Rmeas	0.128	0.080	0.509
Rpim	0.049	0.030	0.211
Total number of observations	212991
Number of reflections	33757	3949	2298
<I/σ(I)>	5.9
Completeness [%]	86.7	99.4	59.1
Redundancy	6.3	6.8	5.2
CC(1/2)	0.990	0.991	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Tris, pH6.5, 15% w/v PEG 4000 and 20% w/v glycerin