9NH3

Helicobacter pylori strain SS1 KatA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 2 21
Unit cell lengths	67.512, 96.198, 154.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.300 - 1.870
R-factor	0.143
Rwork	0.142
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.999
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.300	1.940
High resolution limit [Å]	1.870	1.870
Number of reflections	84023	8292
<I/σ(I)>	8.45	1.5
Completeness [%]	100.0	100
Redundancy	12.94
CC(1/2)	0.990	0.570

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M sodium acetate, pH 4.5, 25% PEG3350