9LT8

Crystal structure of dehydrogenase/isomerase FabX from Helicobacter pylori in complex with inhibitor 35

This is a non-PDB format compatible entry.

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 PILATUS 6M
Wavelength(s)	0.9875
Spacegroup name	P 1 21 1
Unit cell lengths	47.046, 48.373, 75.240
Unit cell angles	90.00, 93.08, 90.00

Refinement procedure

Resolution	46.980 - 1.600
R-factor	0.203
Rwork	0.202
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.692
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	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.132	0.096	0.325
Rmeas	0.144	0.104	0.360
Rpim	0.056	0.041	0.151
Total number of observations	261023
Number of reflections	44324	4572	4358
<I/σ(I)>	6.5
Completeness [%]	99.2	99.5	98.2
Redundancy	5.9	6.4	4.9
CC(1/2)	0.976	0.987	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Tris-HCl, pH 7.0, and 25% PEG3350