9LT5

Crystal structure of dehydrogenase/isomerase FabX from Helicobacter pylori in complex with inhibitor 1

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	2021-07-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9875
Spacegroup name	P 1 21 1
Unit cell lengths	47.133, 48.389, 75.301
Unit cell angles	90.00, 93.33, 90.00

Refinement procedure

Resolution	47.050 - 1.900
R-factor	0.2134
Rwork	0.212
R-free	0.24580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.700
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.108	0.099	0.184
Rmeas	0.117	0.107	0.199
Rpim	0.045	0.041	0.076
Total number of observations	178470
Number of reflections	26450	2739	2633
<I/σ(I)>	6.8
Completeness [%]	99.1	99	99.5
Redundancy	6.7	6.7	6.8
CC(1/2)	0.975	0.983	0.976

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