8JFJ

Crystal structure of enoyl-ACP reductase FabI 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	2022-06-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9875
Spacegroup name	C 1 2 1
Unit cell lengths	265.762, 68.344, 88.163
Unit cell angles	90.00, 108.59, 90.00

Refinement procedure

Resolution	41.430 - 1.800
R-factor	0.1929
Rwork	0.192
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ycs
RMSD bond length	0.017
RMSD bond angle	1.716
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.187	0.167	0.494
Rmeas	0.202	0.180	0.539
Rpim	0.077	0.068	0.213
Total number of observations	925686
Number of reflections	136674	14177	13350
<I/σ(I)>	4.7
Completeness [%]	98.4	99.7	97.2
Redundancy	6.8	6.8	6.3
CC(1/2)	0.940	0.964	0.905

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M ammonium sulfate, 15% w/v PEG 4000