8XKF

Crystal structure of Helicobacter pylori IspDF with substrate CTP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 31 2 1
Unit cell lengths	146.624, 146.624, 256.495
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.560 - 2.500
R-factor	0.1949
Rwork	0.192
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.430
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.500	6.780	2.500
Rmerge	0.176	0.055	1.315
Rmeas	0.181	0.057	1.355
Rpim	0.042	0.013	0.321
Total number of observations	1990895
Number of reflections	110587	5902	5435
<I/σ(I)>	4.4
Completeness [%]	99.8	100	99.1
Redundancy	18	18.3	16.3
CC(1/2)	0.997	0.999	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.5 M ammonium sulfate, 1.0 M lithium sufate, 0.1 M sodium citrate tribasic dihydrate (pH 5.6)