9LT6

Crystal structure of dehydrogenase/isomerase FabX from Helicobacter pylori in complex with inhibitor 21

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	2021-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9875
Spacegroup name	P 1 21 1
Unit cell lengths	46.880, 48.410, 75.433
Unit cell angles	90.00, 93.15, 90.00

Refinement procedure

Resolution	40.770 - 1.800
R-factor	0.2218
Rwork	0.220
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.871
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	0.085	0.059	0.196
Rmeas	0.092	0.064	0.217
Rpim	0.036	0.025	0.091
Total number of observations	192566
Number of reflections	31390	3246	3080
<I/σ(I)>	7.5
Completeness [%]	99.5	99.4	98.7
Redundancy	6.1	6.5	5.5
CC(1/2)	0.974	0.976	0.959

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