9TCH

Shewanella oneidensis Fic enzyme SoFic: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	81.924, 148.552, 161.361
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.780 - 2.100
R-factor	0.2119
Rwork	0.209
R-free	0.26170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.529
Data reduction software	XDS (VERSION Jun 30, 2023 BUILT=20230630)
Data scaling software	STARANISO (2.3.74)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.027	2.412
High resolution limit [Å]	2.097	2.097
Rmerge	0.319	1.575
Number of reflections	53625	2682
<I/σ(I)>	7.9	2
Completeness [%]	86.3	52.1
Redundancy	13.6	12.4
CC(1/2)	0.993	0.370

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