9LWW

Crystal structure of dehydrogenase/isomerase FabX from Helicobacter pylori in complex with inhibitor 47

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	2021-08-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9875
Spacegroup name	P 1 21 1
Unit cell lengths	47.193, 48.403, 75.394
Unit cell angles	90.00, 93.19, 90.00

Refinement procedure

Resolution	47.120 - 1.700
R-factor	0.2222
Rwork	0.222
R-free	0.22580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.451
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	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.165	0.130	0.491
Rmeas	0.180	0.143	0.557
Rpim	0.072	0.057	0.256
Total number of observations	221250
Number of reflections	37604	3887	3696
<I/σ(I)>	5.1
Completeness [%]	99.6	99.9	98.6
Redundancy	5.9	6.3	4.2
CC(1/2)	0.949	0.955	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1 M Tris-HCl, pH 7.0, and 25% PEG3350 (w/v)