8JFN

Crystal structure of enoyl-ACP reductase FabI in complex with NAD+ and crotonyl-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	2022-06-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9875
Spacegroup name	I 2 2 2
Unit cell lengths	77.272, 101.816, 126.329
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.290 - 2.410
R-factor	0.1858
Rwork	0.183
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8jfm
RMSD bond length	0.008
RMSD bond angle	1.119
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	2.490
High resolution limit [Å]	2.400	5.170	2.400
Rmerge	0.172	0.163	0.906
Rmeas	0.180	0.170	0.961
Rpim	0.051	0.049	0.311
Total number of observations	235980
Number of reflections	19566	2095	1846
<I/σ(I)>	6.2
Completeness [%]	99.4	100	93.8
Redundancy	12.1	12.7	7.7
CC(1/2)	0.979	0.972	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M sodium citrate pH 5.5, 15% w/v PEG 6000