9J2B

Fe/Fe-SzPolF-L-isoleucine complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-02
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	38.668, 121.478, 139.062
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.420 - 2.300
R-factor	0.1973
Rwork	0.195
R-free	0.23550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.892
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.420	2.382
High resolution limit [Å]	2.300	2.300
Rmerge	0.025	0.176
Number of reflections	29383	2929
<I/σ(I)>	17.99	4.52
Completeness [%]	97.7
Redundancy	7.7
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M calcium acetate hydrate (pH 7.5) 20% w/v PEG 3350