9TC4

Shewanella oneidensis Fic enzyme SoFic-L50D: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 21 21 21
Unit cell lengths	81.713, 147.973, 161.577
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.710 - 2.440
R-factor	0.1942
Rwork	0.192
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.520
Data reduction software	XDS (VERSION Jun 30, 2024 BUILT=20240723)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.919	2.481
High resolution limit [Å]	2.439	2.439
Rmerge	0.218	1.234
Number of reflections	73714	3649
<I/σ(I)>	10.2	2.4
Completeness [%]	100.0	100
Redundancy	11.4	11.6
CC(1/2)	0.996	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	294	0.1 M MES (pH 5), 1.6 M Ammonium Sulfate