9LT7

Crystal structure of dehydrogenase/isomerase FabX from Helicobacter pylori in complex with inhibitor 11

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	2021-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9875
Spacegroup name	P 1 21 1
Unit cell lengths	47.117, 48.415, 75.686
Unit cell angles	90.00, 93.28, 90.00

Refinement procedure

Resolution	47.040 - 1.600
R-factor	0.2239
Rwork	0.223
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.238
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	1.660
High resolution limit [Å]	1.600	3.450	1.600
Rmerge	0.101	0.081	0.201
Rmeas	0.110	0.088	0.222
Rpim	0.043	0.034	0.093
Total number of observations	265972
Number of reflections	44802	4606	4462
<I/σ(I)>	9.2
Completeness [%]	99.6	99.5	99.8
Redundancy	5.9	6.5	5.2
CC(1/2)	0.995	0.991	0.973

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