8FUN

Enzymatically Active, Mn/Fe Metallated Form of AibH1H2

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-09-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.738, 1.748, 1.893
Spacegroup name	I 2 2 2
Unit cell lengths	84.142, 148.923, 234.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.560 - 2.240
R-factor	0.178
Rwork	0.177
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2i
RMSD bond length	0.012
RMSD bond angle	1.141
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.560	2.290
High resolution limit [Å]	2.240	2.240
Number of reflections	70482	6547
<I/σ(I)>	5.2
Completeness [%]	99.3
Redundancy	11.4
CC(1/2)	0.901	0.293

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.7	298	0.16 M MgCl2, 0.08 M Tris-HCl, 24% PEG4000, 50 mM Aib, 20% glycerol