9JSY

Crystal structure of dehydrogenase/isomerase FabX from Helicobacter pylori in complex with inhibitor 1991

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	2022-09-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9875
Spacegroup name	P 1 21 1
Unit cell lengths	52.983, 65.538, 53.284
Unit cell angles	90.00, 98.29, 90.00

Refinement procedure

Resolution	26.360 - 2.000
R-factor	0.1631
Rwork	0.162
R-free	0.19470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.120
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	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.108	0.081	0.390
Rmeas	0.118	0.089	0.436
Rpim	0.047	0.035	0.191
Total number of observations	145111
Number of reflections	24002	2507	2142
<I/σ(I)>	6.7
Completeness [%]	98.3	100	88.7
Redundancy	6	6.4	4.7
CC(1/2)	0.982	0.988	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M TRIS-HCL, 25% W/V PEG 3350