9J27

Fe-SaPolF-L-isoleucine copmplex

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)	0.9785
Spacegroup name	P 32 2 1
Unit cell lengths	90.168, 90.168, 64.733
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.540 - 2.200
R-factor	0.2197
Rwork	0.217
R-free	0.26550
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.866
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	CRANK2
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.140	2.270
High resolution limit [Å]	2.200	2.200
Rmerge		1.221
Rmeas	0.061
Rpim	0.014
Number of reflections	15753	1530
<I/σ(I)>	25.4
Completeness [%]	99.9
Redundancy	19.2
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M sodium malonate (pH 7.0) 20% PEG3350