9MFK

Mn-MAHF-9 A8S Metal Alpha-Helix Framework

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.68880
Spacegroup name	P 1
Unit cell lengths	10.320, 16.270, 20.660
Unit cell angles	81.28, 84.88, 71.62

Refinement procedure

Resolution	15.310 - 1.110
R-factor	0.1333
Rwork	0.130
R-free	0.16100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.629
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]	15.310	1.150
High resolution limit [Å]	1.110	1.110
Rmerge		0.218
Number of reflections	4925	518
<I/σ(I)>	15.15
Completeness [%]	98.5
Redundancy	5.6
CC(1/2)	0.976	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		298	acetonitrile, water, manganese acetate, sodium hydroxide