9J9V

artificial dinuclear Fe-bound metalloprotein 2 (D2:Fe)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-17
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979330
Spacegroup name	P 1
Unit cell lengths	52.012, 63.999, 73.218
Unit cell angles	90.01, 90.04, 113.85

Refinement procedure

Resolution	29.270 - 2.040
R-factor	0.24085
Rwork	0.239
R-free	0.26688
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.560
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.170
High resolution limit [Å]	2.040	6.010	2.040
Rmerge	0.043	0.034	0.218
Rmeas	0.061	0.048	0.308
Number of reflections	52907	541	3136
<I/σ(I)>	7.67
Completeness [%]	96.0
Redundancy	3.52
CC(1/2)	0.996	0.993	0.882

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Li2SO4, 0.1M HEPES pH8.0 buffer, and 20 % PEG 4000