8J4R

Crystal structure of eKatE (extra KatE) F413Y mutant from atypical E. coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	118.679, 150.643, 164.869
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.670 - 2.500
R-factor	0.1535
Rwork	0.153
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.019
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.670	2.589
High resolution limit [Å]	2.500	2.500
Number of reflections	102471	10125
<I/σ(I)>	15.64	3.71
Completeness [%]	99.8
Redundancy	13
CC(1/2)	0.997	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1M sodium cacodylate, 40% MPD, PEG8000 5%