9TCL

Shewanella oneidensis Fic enzyme SoFic-L31D:ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-16
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.68880
Spacegroup name	P 1 21 1
Unit cell lengths	42.881, 58.766, 155.166
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.330 - 2.660
R-factor	0.2497
Rwork	0.240
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.484
Data reduction software	XDS (VERSION Jun 30, 2024 BUILT=20240723)
Data scaling software	Aimless (Version 0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.840	2.790
High resolution limit [Å]	2.660	2.660
Rmerge	0.248	1.110
Number of reflections	22338	2958
<I/σ(I)>	6.2
Completeness [%]	99.6	99.9
Redundancy	7	7.2
CC(1/2)	0.990	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.16 M Ammonium Sulfate, 0.08 M Sodium acetate (pH 4.6), 20 % (w/) PEG 4000, 20 % (w/v) Glycerol