8Q56

PglX methyltransferase of Salmonella BREX phage defence system (aka BrxX) bound to inhibitor Ocr

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-22
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	238.458, 60.786, 146.637
Unit cell angles	90.00, 114.89, 90.00

Refinement procedure

Resolution	59.610 - 3.500
R-factor	0.2518
Rwork	0.246
R-free	0.29170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.751
Data reduction software	xia2.multiplex
Data scaling software	xia2.multiplex
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.610	3.625
High resolution limit [Å]	3.500	3.500
Rmerge	0.092	0.756
Number of reflections	24038	2462
<I/σ(I)>	3.8
Completeness [%]	97.8
Redundancy	1.9
CC(1/2)	0.995	0.378

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	0.1 M NaCl, 0.1 M KCl, 14% PEG 4000, 6% MPD