9J2C

Fe-SzPolF-L-isoleucine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 21 21 21
Unit cell lengths	38.436, 121.322, 134.191
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.740 - 1.800
R-factor	0.202
Rwork	0.201
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.935
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.740	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.063	1.133
Rmeas	0.068
Number of reflections	59366	3505
<I/σ(I)>	23.5
Completeness [%]	100.0
Redundancy	12.9

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.