9MKJ

Fe-MAHF-9 A8S Metal Alpha-Helix Framework

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.619840
Spacegroup name	P 1 21 1
Unit cell lengths	16.206, 84.925, 30.610
Unit cell angles	90.00, 103.73, 90.00

Refinement procedure

Resolution	15.530 - 1.100
R-factor	0.2054
Rwork	0.205
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.769
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.530	1.139
High resolution limit [Å]	1.100	1.100
Number of reflections	31966	2909
<I/σ(I)>	7.86
Completeness [%]	88.3
Redundancy	6.9
CC(1/2)	0.990	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		298	water, acetonitrile, iron acetate