8JFM

Crystal structure of enoyl-ACP reductase FabI in complex with NADH 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	P 1 21 1
Unit cell lengths	71.808, 110.545, 142.943
Unit cell angles	90.00, 99.12, 90.00

Refinement procedure

Resolution	46.470 - 2.210
R-factor	0.1553
Rwork	0.153
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8jfj
RMSD bond length	0.007
RMSD bond angle	0.997
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	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.168	0.115	0.420
Rmeas	0.189	0.130	0.484
Rpim	0.086	0.058	0.236
Total number of observations	475914
Number of reflections	103721	10585	10293
<I/σ(I)>	3.5
Completeness [%]	99.3	99.7	99
Redundancy	4.6	4.7	4.1
CC(1/2)	0.948	0.966	0.879

Crystallization Conditions

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