8QWA

Adenylosuccinate Synthetase from H. pylori in complex with PLP and IMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION SUPERNOVA
Temperature [K]	100
Detector technology	CCD
Collection date	2023-01-18
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54184
Spacegroup name	I 1 2 1
Unit cell lengths	68.897, 61.124, 119.254
Unit cell angles	90.00, 98.91, 90.00

Refinement procedure

Resolution	29.821 - 1.850
Rwork	0.167
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.963
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.821	29.800	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.047	0.016	0.240
Rmeas	0.049	0.017	0.261
Rpim	0.014	0.004	0.102
Number of reflections	41958	375	2580
<I/σ(I)>	48
Completeness [%]	100.0
Redundancy	23.5	23.2	12.7
CC(1/2)	1.000	1.000	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	8.5	285	85mM Tris-HCl pH 8,5 21% PEG4k 170 mM Li2SO4 15% GOL